8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-2-{8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol

• ChemBase编号: 186469
• 分子式: C44H42Cl2N2O6
• 平均质量: 765.72008
• 单一同位素质量: 764.24199243
• SMILES: c1(c2c(c(c(c1O)O)C(C)C)cc(c(c1c(c3c(c(c(c(c3cc1C)C(C)C)O)O)/C=N/c1c(c(Cl)ccc1)C)O)c2O)C)/C=N/c1c(c(Cl)ccc1)C
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/c1cccc(c1C)Cl)c(c(c2C(C)C)O)O)O)/C=N/c1cccc(c1C)Cl)O
• InChI: InChI=1S/C44H42Cl2N2O6/c1-19(2)33-25-15-21(5)35(41(51)37(25)27(39(49)43(33)53)17-47-31-13-9-11-29(45)23(31)7)36-22(6)16-26-34(20(3)4)44(54)40(50)28(38(26)42(36)52)18-48-32-14-10-12-30(46)24(32)8/h9-20,49-54H,1-8H3/b47-17+,48-18+
• InChIKey: UEXLXEOCAYUYCI-BIZJWJGWSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-2-{8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol
• IUPAC传统名: 8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-2-{8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-5-isopropyl-3-methylnaphthalene-1,6,7-triol

登记号

• PubChem SID: 164242379
• PubChem CID: 16396591

理论计算性质

• Acid pKa: 7.788242
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 13.276061
• LogD (pH = 7.4): 13.113355
• Log P: 13.278348
• 摩尔折射率: 224.7952 cm^3
• 极化性: 85.878494 Å^3
• 极化表面积: 146.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds