N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 206062
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNC(=O)c2nc(C)c3c(c2)c2ccccc2[nH]3)ccc1OC
• InChI: InChI=1S/C23H23N3O3/c1-14-22-17(16-6-4-5-7-18(16)26-22)13-19(25-14)23(27)24-11-10-15-8-9-20(28-2)21(12-15)29-3/h4-9,12-13,26H,10-11H2,1-3H3,(H,24,27)
• InChIKey: BIPUXQHYWTXICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261972
• PubChem CID: 5582211

理论计算性质

• Acid pKa: 12.919508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1624594
• LogD (pH = 7.4): 3.1625397
• Log P: 3.1625419
• 摩尔折射率: 111.8039 cm^3
• 极化性: 45.09298 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 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