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

• ChemBase编号: 190154
• 分子式: C40H38N4O6
• 平均质量: 670.75292
• 单一同位素质量: 670.27913496
• SMILES: C\1(=C\Nc2cnccc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4cnccc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2cccnc2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1cccnc1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C40H38N4O6/c1-19(2)29-25-13-21(5)31(37(47)33(25)27(35(45)39(29)49)17-43-23-9-7-11-41-15-23)32-22(6)14-26-30(20(3)4)40(50)36(46)28(34(26)38(32)48)18-44-24-10-8-12-42-16-24/h7-20,43-44,47-50H,1-6H3/b27-17-,28-18-
• InChIKey: ITNHUUOKXSRBTQ-HJTNQMAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246064
• PubChem CID: 10675954

理论计算性质

• Acid pKa: 7.512038
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 6.1167336
• LogD (pH = 7.4): 5.9331923
• Log P: 6.2044687
• 摩尔折射率: 198.8486 cm^3
• 极化性: 74.38045 Å^3
• 极化表面积: 164.9 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