N-cyclopropyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 210834
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c12c(nc(C(=O)NC3CC3)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CC1)OC
• InChI: InChI=1S/C23H21N3O3/c1-28-14-9-10-20(29-2)17(11-14)22-21-16(15-5-3-4-6-18(15)25-21)12-19(26-22)23(27)24-13-7-8-13/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,27)
• InChIKey: IHDJLDQJSYJMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164266744
• PubChem CID: 5580239

理论计算性质

• Acid pKa: 12.162189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5166767
• LogD (pH = 7.4): 3.516671
• Log P: 3.5166776
• 摩尔折射率: 109.8202 cm^3
• 极化性: 45.842278 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