1-methyl-N-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 755777
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(Cc2ncccc2)CC(C)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CC(CN(C(=O)c1cc(=O)n(c2c1cccc2)C)Cc1ccccn1)C
• InChI: InChI=1S/C21H23N3O2/c1-15(2)13-24(14-16-8-6-7-11-22-16)21(26)18-12-20(25)23(3)19-10-5-4-9-17(18)19/h4-12,15H,13-14H2,1-3H3
• InChIKey: IGYPOGAZVXGOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-isobutyl-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4076064
• LogD (pH = 7.4): 2.4250536
• Log P: 2.4252808
• 摩尔折射率: 101.6876 cm^3
• 极化性: 38.936153 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5