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

• ChemBase编号: 224683
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)C1=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(c(n2C)C)C(=O)C1=Cc2cc(OC)c(cc2CC(N1C)(C)C)OC
• InChI: InChI=1S/C27H32N2O4/c1-16-25(20-14-19(31-6)9-10-21(20)28(16)4)26(30)22-11-17-12-23(32-7)24(33-8)13-18(17)15-27(2,3)29(22)5/h9-14H,15H2,1-8H3
• InChIKey: KPWBDFHXNWVGMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280593
• PubChem CID: 52905198

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2680607
• LogD (pH = 7.4): 4.3352137
• Log P: 4.3361406
• 摩尔折射率: 133.4603 cm^3
• 极化性: 51.15954 Å^3
• 极化表面积: 52.93 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