N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 707697
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN2O2/c1-5-23(11-14-15(20)7-6-8-16(14)21)19(25)13-9-10-17(12(2)3)22(4)18(13)24/h6-10,12H,5,11H2,1-4H3
• InChIKey: OCIDLFJBVLUSSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3857858
• LogD (pH = 7.4): 3.3857863
• Log P: 3.3857863
• 摩尔折射率: 99.829 cm^3
• 极化性: 37.034794 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5