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

• ChemBase编号: 209310
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCC1=CCCCC1
• InChI: InChI=1S/C27H25N3O3/c31-27(28-13-12-17-6-2-1-3-7-17)22-15-20-19-8-4-5-9-21(19)29-26(20)25(30-22)18-10-11-23-24(14-18)33-16-32-23/h4-6,8-11,14-15,29H,1-3,7,12-13,16H2,(H,28,31)
• InChIKey: ZXXFFUNNRFZIPG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265220
• PubChem CID: 5578426

理论计算性质

• Acid pKa: 12.377152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0650024
• LogD (pH = 7.4): 5.065004
• Log P: 5.0650077
• 摩尔折射率: 126.7225 cm^3
• 极化性: 52.246674 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds