3-(2,4-difluorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 320651
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: C(=O)(N(Cc1cnccc1)CCC)CCc1c(cc(cc1)F)F
• Canonical SMILES: CCCN(C(=O)CCc1ccc(cc1F)F)Cc1cccnc1
• InChI: InChI=1S/C18H20F2N2O/c1-2-10-22(13-14-4-3-9-21-12-14)18(23)8-6-15-5-7-16(19)11-17(15)20/h3-5,7,9,11-12H,2,6,8,10,13H2,1H3
• InChIKey: QOIMFINZYZYQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2,4-difluorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(2,4-difluorophenyl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2952325
• LogD (pH = 7.4): 3.3664975
• Log P: 3.3675072
• 摩尔折射率: 85.7433 cm^3
• 极化性: 32.45305 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.71
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7