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

• ChemBase编号: 601445
• 分子式: C16H16ClFN2O2
• 平均质量: 322.7618432
• 单一同位素质量: 322.08843366
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H16ClFN2O2/c1-11-4-2-7-16(22)20(11)9-8-15(21)19-10-12-13(17)5-3-6-14(12)18/h2-7H,8-10H2,1H3,(H,19,21)
• InChIKey: URWLZZQOBGNWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0556345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.04556
• LogD (pH = 7.4): 2.04556
• Log P: 2.04556
• 摩尔折射率: 85.8978 cm^3
• 极化性: 31.54048 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.78
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5