N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 669022
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-27-19-8-5-13-23(21(19)26)15-20(25)24(18-6-3-2-4-7-18)14-16-9-11-17(22)12-10-16/h5,8-13,18H,2-4,6-7,14-15H2,1H3
• InChIKey: VNVSNGNOIIMIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)acetamide
• 别名: N-cyclohexyl-N-(4-fluorobenzyl)-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.211214
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8913794
• LogD (pH = 7.4): 2.8913794
• Log P: 2.8913794
• 摩尔折射率: 103.204 cm^3
• 极化性: 38.794308 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.61
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6