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

• ChemBase编号: 750464
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c1(C(=O)NC(c2cc(c(cc2)C)C)c2cnccc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C24H21N3O2/c1-15-9-10-17(12-16(15)2)23(18-6-5-11-25-14-18)27-24(29)20-13-22(28)26-21-8-4-3-7-19(20)21/h3-14,23H,1-2H3,(H,26,28)(H,27,29)
• InChIKey: AELUJYQZMXOJNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7587388
• LogD (pH = 7.4): 3.8219607
• Log P: 3.8228467
• 摩尔折射率: 114.8182 cm^3
• 极化性: 42.85208 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.5
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4