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

• ChemBase编号: 630370
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H18ClFN2O2/c1-12-5-2-8-17(23)21(12)10-4-9-20-16(22)11-13-14(18)6-3-7-15(13)19/h2-3,5-8H,4,9-11H2,1H3,(H,20,22)
• InChIKey: YBMLUWDUXKSBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5666895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1055195
• LogD (pH = 7.4): 2.1055193
• Log P: 2.1055195
• 摩尔折射率: 90.7632 cm^3
• 极化性: 33.37058 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.86
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6