N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 589174
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H19FN2O3/c1-12-3-2-4-17(23)20(12)10-9-16(22)19-15(11-21)13-5-7-14(18)8-6-13/h2-8,15,21H,9-11H2,1H3,(H,19,22)
• InChIKey: XQZPJYUDZWNCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.749794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.81118023
• LogD (pH = 7.4): 0.81117857
• Log P: 0.8111803
• 摩尔折射率: 87.0555 cm^3
• 极化性: 32.105545 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6