N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 495140
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H18ClFN2O2/c1-10-8-11(2)21-17(23)16(10)18(24)22(12-6-7-12)9-13-14(19)4-3-5-15(13)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,23)
• InChIKey: OUJYUPNOUVWBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0337925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6267312
• LogD (pH = 7.4): 2.6266434
• Log P: 2.6267328
• 摩尔折射率: 92.6813 cm^3
• 极化性: 34.486687 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: 1.87
• LOG S: -3.34
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4