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

• ChemBase编号: 224878
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: C1(=Cc2c(CC(N1C)(C)C)cc(c(c2)OC)OC)C(=O)c1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)C1=Cc2cc(OC)c(cc2CC(N1C)(C)C)OC
• InChI: InChI=1S/C25H28N2O4/c1-25(2)13-16-11-23(31-6)22(30-5)10-15(16)9-21(27(25)3)24(28)19-14-26-20-8-7-17(29-4)12-18(19)20/h7-12,14,26H,13H2,1-6H3
• InChIKey: QZJIIPACEATVGX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280788
• PubChem CID: 52905416

理论计算性质

• Acid pKa: 13.43233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8478556
• LogD (pH = 7.4): 3.9120204
• Log P: 3.9129035
• 摩尔折射率: 123.4139 cm^3
• 极化性: 47.63355 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: Rare Derivatives of Natural Compounds