N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 736759
• 分子式: C17H16F2N2O2
• 平均质量: 318.3179464
• 单一同位素质量: 318.1179842
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(=O)n(cc2)CC)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C17H16F2N2O2/c1-2-21-8-5-11(9-15(21)22)16(23)20-17(6-7-17)13-10-12(18)3-4-14(13)19/h3-5,8-10H,2,6-7H2,1H3,(H,20,23)
• InChIKey: NLSGLIINGKIADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.816197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.848343
• LogD (pH = 7.4): 1.8483421
• Log P: 1.8483435
• 摩尔折射率: 82.5549 cm^3
• 极化性: 30.468622 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.62
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4