N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 207009
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2nc(C)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C22H21N3O3/c1-13-21-16(15-6-4-5-7-17(15)25-21)11-18(24-13)22(26)23-12-14-8-9-19(27-2)20(10-14)28-3/h4-11,25H,12H2,1-3H3,(H,23,26)
• InChIKey: OKSRXWYFNFPBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164262919
• PubChem CID: 5576772

理论计算性质

• Acid pKa: 12.916258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8737998
• LogD (pH = 7.4): 2.8738785
• Log P: 2.8738806
• 摩尔折射率: 107.0489 cm^3
• 极化性: 43.24518 Å^3
• 极化表面积: 76.24 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