7,8-dimethoxy-2,2,3-trimethyl-4-(1,2,6-trimethyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine

• ChemBase编号: 224677
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: c1(c(n(c2c1ccc(c2)C)C)C)C(=O)C1=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2C=C(C(=O)c3c(C)n(c4c3ccc(c4)C)C)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C27H32N2O3/c1-16-9-10-20-21(11-16)28(5)17(2)25(20)26(30)22-12-18-13-23(31-7)24(32-8)14-19(18)15-27(3,4)29(22)6/h9-14H,15H2,1-8H3
• InChIKey: WHICLONRJAYFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-2,2,3-trimethyl-4-(1,2,6-trimethyl-1H-indole-3-carbonyl)-2,3-dihydro-1H-3-benzazepine
• IUPAC传统名: 7,8-dimethoxy-2,2,3-trimethyl-4-(1,2,6-trimethylindole-3-carbonyl)-1H-3-benzazepine

登记号

• PubChem SID: 164280587
• PubChem CID: 52905193

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9255633
• LogD (pH = 7.4): 5.0061035
• Log P: 5.0072336
• 摩尔折射率: 132.0383 cm^3
• 极化性: 50.424576 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 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