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

• ChemBase编号: 224775
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)C2=Cc3c(cc(c(c3)OC)OC)CCN2C)c([nH]c2c1cccc2)C
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O3/c1-14-22(17-7-5-6-8-18(17)24-14)23(26)19-11-16-13-21(28-4)20(27-3)12-15(16)9-10-25(19)2/h5-8,11-13,24H,9-10H2,1-4H3
• InChIKey: OWHQRQQBFMXUET-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280685
• PubChem CID: 52905301

理论计算性质

• Acid pKa: 13.44612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.542885
• LogD (pH = 7.4): 3.5725918
• Log P: 3.5729845
• 摩尔折射率: 113.0434 cm^3
• 极化性: 43.207466 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 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