N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 746538
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1c2c(NC(=O)C1)cccc2)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-3-18-13(2)16-10-14(8-9-20(16)24-18)12-23-22(27)17-11-21(26)25-19-7-5-4-6-15(17)19/h4-10,17,24H,3,11-12H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: BPXCEASOQNNHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7041025
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.214837
• LogD (pH = 7.4): 3.2148368
• Log P: 3.214837
• 摩尔折射率: 107.5587 cm^3
• 极化性: 41.382526 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.84
• LOG S: -4.26
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4