5-methoxy-1,2-dimethyl-3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole

• ChemBase编号: 227176
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: C1(=CN(CCc2c1[nH]c1c2cccc1)C)C(=O)c1c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(c(n2C)C)C(=O)C1=CN(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H25N3O2/c1-15-23(19-13-16(30-4)9-10-22(19)28(15)3)25(29)20-14-27(2)12-11-18-17-7-5-6-8-21(17)26-24(18)20/h5-10,13-14,26H,11-12H2,1-4H3
• InChIKey: LBJXVVJZAHLJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-3-{3-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carbonyl}-1H-indole
• IUPAC传统名: 5-methoxy-1,2-dimethyl-3-{3-methyl-1H,2H,6H-azepino[4,5-b]indole-5-carbonyl}indole

登记号

• PubChem SID: 164283086
• PubChem CID: 71754308

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.059032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8470352
• LogD (pH = 7.4): 3.9645643
• Log P: 3.9662888
• 摩尔折射率: 121.1348 cm^3
• 极化性: 47.711075 Å^3
• 极化表面积: 50.26 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds