N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 707452
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(NC(=O)c2ccc(CN(C(c3nocc3)C)C)cc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)NC(=O)c1ccc(cc1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-11-19(26)22-14(2)20(13)23-21(27)17-7-5-16(6-8-17)12-25(4)15(3)18-9-10-28-24-18/h5-11,15H,12H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: LYMRSXDCINQCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.041057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4606727
• LogD (pH = 7.4): 1.6822743
• Log P: 1.7797738
• 摩尔折射率: 110.3795 cm^3
• 极化性: 40.51736 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.27
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6