1-(2,3-dimethoxyphenyl)-N-[3-(morpholin-4-yl)propyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205061
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCN1CCOCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C27H30N4O4/c1-33-23-10-5-8-19(26(23)34-2)24-25-20(18-7-3-4-9-21(18)29-25)17-22(30-24)27(32)28-11-6-12-31-13-15-35-16-14-31/h3-5,7-10,17,29H,6,11-16H2,1-2H3,(H,28,32)
• InChIKey: QLHKCUPUSNNEPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260971
• PubChem CID: 5575547

理论计算性质

• Acid pKa: 12.168183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.450086
• LogD (pH = 7.4): 2.7794263
• Log P: 2.911217
• 摩尔折射率: 134.568 cm^3
• 极化性: 55.404995 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 8
• 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