N-(butan-2-yl)-2-chloro-4,5-difluoro-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 490098
• 分子式: C17H17ClF2N2O
• 平均质量: 338.7794864
• 单一同位素质量: 338.09974729
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CCC(N(C(=O)c1cc(F)c(cc1Cl)F)Cc1ccncc1)C
• InChI: InChI=1S/C17H17ClF2N2O/c1-3-11(2)22(10-12-4-6-21-7-5-12)17(23)13-8-15(19)16(20)9-14(13)18/h4-9,11H,3,10H2,1-2H3
• InChIKey: YREMDHRUPUNEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-chloro-4,5-difluoro-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-4,5-difluoro-N-(pyridin-4-ylmethyl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-2-chloro-4,5-difluoro-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8537953
• LogD (pH = 7.4): 3.9617734
• Log P: 3.963393
• 摩尔折射率: 86.3145 cm^3
• 极化性: 32.353447 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5