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

• ChemBase编号: 224786
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c([nH]c2c1cccc2)C
• Canonical SMILES: COc1cc2C=C(C(=O)c3c(C)[nH]c4c3cccc4)N(C(Cc2cc1OC)(C)C)C
• InChI: InChI=1S/C25H28N2O3/c1-15-23(18-9-7-8-10-19(18)26-15)24(28)20-11-16-12-21(29-5)22(30-6)13-17(16)14-25(2,3)27(20)4/h7-13,26H,14H2,1-6H3
• InChIKey: XLBIFTMSHAMNQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280696
• PubChem CID: 52905316

理论计算性质

• Acid pKa: 13.444438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1807327
• LogD (pH = 7.4): 4.2688875
• Log P: 4.270136
• 摩尔折射率: 122.1004 cm^3
• 极化性: 46.897564 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