(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-8-({[4-(pentyloxy)phenyl]amino}methylidene)-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-({[4-(pentyloxy)phenyl]amino}methylidene)-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase编号: 183058
• 分子式: C52H60N2O8
• 平均质量: 841.0414
• 单一同位素质量: 840.43496689
• SMILES: C\1(=C\Nc2ccc(cc2)OCCCCC)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(cc4)OCCCCC)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CCCCCOc1ccc(cc1)N/C=C/1\C(=O)C(=C(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)OCCCCC)/C(=O)C(=C2C(C)C)O)C(C)C)O
• InChI: InChI=1S/C52H60N2O8/c1-9-11-13-23-61-35-19-15-33(16-20-35)53-27-39-45-37(41(29(3)4)51(59)47(39)55)25-31(7)43(49(45)57)44-32(8)26-38-42(30(5)6)52(60)48(56)40(46(38)50(44)58)28-54-34-17-21-36(22-18-34)62-24-14-12-10-2/h15-22,25-30,53-54,57-60H,9-14,23-24H2,1-8H3/b39-27-,40-28-
• InChIKey: CUJOKVFAFPZWDU-VUBYRZNDSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-8-({[4-(pentyloxy)phenyl]amino}methylidene)-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-({[4-(pentyloxy)phenyl]amino}methylidene)-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC传统名: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxo-8-({[4-(pentyloxy)phenyl]amino}methylidene)naphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-({[4-(pentyloxy)phenyl]amino}methylidene)naphthalen-2-one

登记号

• PubChem SID: 164238968
• PubChem CID: 5915599

理论计算性质

• Acid pKa: 7.4588165
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 11.856679
• LogD (pH = 7.4): 11.5632305
• Log P: 11.861406
• 摩尔折射率: 253.038 cm^3
• 极化性: 95.96311 Å^3
• 极化表面积: 157.58 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds