2-oxo-4-[(E)-2-phenylethenyl]-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 320580
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(cc2NC(=O)CC(c2c1)/C=C/c1ccccc1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1CC(/C=C/c2ccccc2)c2c(N1)cc(c(c2)C(=O)N)N1CCCC1
• InChI: InChI=1S/C22H23N3O2/c23-22(27)18-13-17-16(9-8-15-6-2-1-3-7-15)12-21(26)24-19(17)14-20(18)25-10-4-5-11-25/h1-3,6-9,13-14,16H,4-5,10-12H2,(H2,23,27)(H,24,26)/b9-8+
• InChIKey: AXRCILNIINJKID-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-4-[(E)-2-phenylethenyl]-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 2-oxo-4-[(E)-2-phenylethenyl]-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 2-oxo-4-[(E)-2-phenylvinyl]-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.186091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9117424
• LogD (pH = 7.4): 2.9118373
• Log P: 2.9118392
• 摩尔折射率: 110.1961 cm^3
• 极化性: 40.034843 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4