N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 345887
• 分子式: C17H16ClFN2O3
• 平均质量: 350.7719432
• 单一同位素质量: 350.08334828
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H16ClFN2O3/c1-24-16-8-20-14(7-15(16)22)17(23)21(10-5-6-10)9-11-12(18)3-2-4-13(11)19/h2-4,7-8,10H,5-6,9H2,1H3,(H,20,22)
• InChIKey: NDPNYBBRDDYNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.233719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3444982
• LogD (pH = 7.4): 2.3385558
• Log P: 2.344575
• 摩尔折射率: 90.1009 cm^3
• 极化性: 33.395023 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.35
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5