N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 354388
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-24(14-16-11-12-25(15-16)17-7-3-2-4-8-17)22(27)19-13-21(26)23-20-10-6-5-9-18(19)20/h2-10,13,16H,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: AWSSFUCFPGOAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.55264
• LogD (pH = 7.4): 2.7018764
• Log P: 2.7041543
• 摩尔折射率: 108.9618 cm^3
• 极化性: 40.251022 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4