N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 538653
• 分子式: C18H18ClFN2O
• 平均质量: 332.7997232
• 单一同位素质量: 332.10916911
• SMILES: N(C(=O)c1cc(nc(c1)C)C)(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H18ClFN2O/c1-11-8-13(9-12(2)21-11)18(23)22(14-6-7-14)10-15-16(19)4-3-5-17(15)20/h3-5,8-9,14H,6-7,10H2,1-2H3
• InChIKey: VKZHPQSKOBZWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2,6-dimethylpyridine-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-2,6-dimethylisonicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.182404
• LogD (pH = 7.4): 3.252123
• Log P: 3.2530904
• 摩尔折射率: 88.8009 cm^3
• 极化性: 33.580063 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4