1-(2H-1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209989
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H17N3O4/c25-8-7-22-21(26)16-10-14-13-3-1-2-4-15(13)23-20(14)19(24-16)12-5-6-17-18(9-12)28-11-27-17/h1-6,9-10,23,25H,7-8,11H2,(H,22,26)
• InChIKey: KEGLFNMIZVPSBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265899
• PubChem CID: 5579064

理论计算性质

• Acid pKa: 12.375602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.299582
• LogD (pH = 7.4): 2.299583
• Log P: 2.299587
• 摩尔折射率: 101.7418 cm^3
• 极化性: 42.723442 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4
• 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