N-cyclopropyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 340981
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N2O3S/c1-24-17-4-3-11-20(19(17)23)13-18(22)21(15-7-8-15)12-14-5-9-16(25-2)10-6-14/h3-6,9-11,15H,7-8,12-13H2,1-2H3
• InChIKey: VKOVQZQOSBWNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.211195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0431886
• LogD (pH = 7.4): 2.0431886
• Log P: 2.0431886
• 摩尔折射率: 101.9435 cm^3
• 极化性: 38.479286 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7