2,6-difluoro-4-methoxy-N-propyl-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 682933
• 分子式: C17H18F2N2O2
• 平均质量: 320.3338264
• 单一同位素质量: 320.13363427
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC)c(cc(cc1F)OC)F
• Canonical SMILES: CCCN(C(=O)c1c(F)cc(cc1F)OC)Cc1cccnc1
• InChI: InChI=1S/C17H18F2N2O2/c1-3-7-21(11-12-5-4-6-20-10-12)17(22)16-14(18)8-13(23-2)9-15(16)19/h4-6,8-10H,3,7,11H2,1-2H3
• InChIKey: KFEXBYDVEBGHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-propyl-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2,6-difluoro-4-methoxy-N-propyl-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2,6-difluoro-4-methoxy-N-propyl-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7128382
• LogD (pH = 7.4): 2.7840924
• Log P: 2.785102
• 摩尔折射率: 83.5541 cm^3
• 极化性: 31.13225 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6