N-[3-(1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 864878
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-24-19-9-4-3-8-17(19)15-18(22(24)27)21(26)23-12-6-13-25-14-11-16-7-2-5-10-20(16)25/h2,5,7,10-11,14-15H,3-4,6,8-9,12-13H2,1H3,(H,23,26)
• InChIKey: YEKSEPRAWWODSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(indol-1-yl)propyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[3-(1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.377432
• LogD (pH = 7.4): 2.3774323
• Log P: 2.3774323
• 摩尔折射率: 108.0967 cm^3
• 极化性: 41.803177 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 5