N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 747227
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H23N3O2/c1-13-7-8-17(11-14(13)2)20(18-6-5-9-23-12-18)25-22(27)19-15(3)10-16(4)24-21(19)26/h5-12,20H,1-4H3,(H,24,26)(H,25,27)
• InChIKey: ARGJLZQOTYLFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0275545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7200472
• LogD (pH = 7.4): 2.7831805
• Log P: 2.784156
• 摩尔折射率: 107.7605 cm^3
• 极化性: 40.325035 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: 2.16
• LOG S: -2.38
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4