N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 649194
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(NC(=O)c2cc(CN(Cc3nc(on3)C)C)ccc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C20H23N5O3/c1-12-8-18(26)21-13(2)19(12)23-20(27)16-7-5-6-15(9-16)10-25(4)11-17-22-14(3)28-24-17/h5-9H,10-11H2,1-4H3,(H,21,26)(H,23,27)
• InChIKey: LESRRTGFPACMMR-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)-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzamide
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.040855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2333347
• LogD (pH = 7.4): 1.4015257
• Log P: 1.4042453
• 摩尔折射率: 109.5333 cm^3
• 极化性: 39.585346 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.42
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6