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

• ChemBase编号: 208815
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCCN1CCOCC1
• InChI: InChI=1S/C26H26N4O4/c31-26(27-8-3-9-30-10-12-32-13-11-30)21-15-19-18-4-1-2-5-20(18)28-25(19)24(29-21)17-6-7-22-23(14-17)34-16-33-22/h1-2,4-7,14-15,28H,3,8-13,16H2,(H,27,31)
• InChIKey: NLPBPRZVHDHTJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264725
• PubChem CID: 5578264

理论计算性质

• Acid pKa: 12.377331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.387246
• LogD (pH = 7.4): 2.7176178
• Log P: 2.849793
• 摩尔折射率: 127.4085 cm^3
• 极化性: 52.81159 Å^3
• 极化表面积: 88.71 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