7,8-dimethoxy-4-(5-methoxy-2-methyl-1H-indole-3-carbonyl)-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine

• ChemBase编号: 224804
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c([nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(c([nH]2)C)C(=O)C1=Cc2cc(OC)c(cc2CC(N1C)(C)C)OC
• InChI: InChI=1S/C26H30N2O4/c1-15-24(19-13-18(30-5)8-9-20(19)27-15)25(29)21-10-16-11-22(31-6)23(32-7)12-17(16)14-26(2,3)28(21)4/h8-13,27H,14H2,1-7H3
• InChIKey: XWAPTNKFGVKRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-4-(5-methoxy-2-methyl-1H-indole-3-carbonyl)-2,2,3-trimethyl-2,3-dihydro-1H-3-benzazepine
• IUPAC传统名: 7,8-dimethoxy-4-(5-methoxy-2-methyl-1H-indole-3-carbonyl)-2,2,3-trimethyl-1H-3-benzazepine

登记号

• PubChem SID: 164280714
• PubChem CID: 52905332

理论计算性质

• Acid pKa: 13.690134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.035933
• LogD (pH = 7.4): 4.111412
• Log P: 4.112465
• 摩尔折射率: 128.5636 cm^3
• 极化性: 49.397438 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds