N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 665754
• 分子式: C18H18F2N2O2
• 平均质量: 332.3445264
• 单一同位素质量: 332.13363427
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C18H18F2N2O2/c1-3-22-11(2)4-6-13(17(22)24)16(23)21-18(8-9-18)14-10-12(19)5-7-15(14)20/h4-7,10H,3,8-9H2,1-2H3,(H,21,23)
• InChIKey: WOPHRTSAFRVCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.86208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.202605
• LogD (pH = 7.4): 2.2025921
• Log P: 2.2026055
• 摩尔折射率: 88.4491 cm^3
• 极化性: 32.294968 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: 1.92
• LOG S: -3.26
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4