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

• ChemBase编号: 204730
• 分子式: C27H22FN3O3
• 平均质量: 455.4802832
• 单一同位素质量: 455.1645198
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(F)cc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C27H22FN3O3/c1-33-23-9-5-7-19(26(23)34-2)24-25-20(18-6-3-4-8-21(18)30-25)14-22(31-24)27(32)29-15-16-10-12-17(28)13-11-16/h3-14,30H,15H2,1-2H3,(H,29,32)
• InChIKey: STZZQZBJRAIPKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260640
• PubChem CID: 5575198

理论计算性质

• Acid pKa: 12.16479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9182873
• LogD (pH = 7.4): 4.9182816
• Log P: 4.918288
• 摩尔折射率: 127.438 cm^3
• 极化性: 52.09594 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