3-(3,4-difluorophenyl)-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 494013
• 分子式: C16H16F2N2O
• 平均质量: 290.3078464
• 单一同位素质量: 290.12306958
• SMILES: c1(c(ccc(c1)CCC(=O)NCCc1cnccc1)F)F
• Canonical SMILES: O=C(CCc1ccc(c(c1)F)F)NCCc1cccnc1
• InChI: InChI=1S/C16H16F2N2O/c17-14-5-3-12(10-15(14)18)4-6-16(21)20-9-7-13-2-1-8-19-11-13/h1-3,5,8,10-11H,4,6-7,9H2,(H,20,21)
• InChIKey: BIIIPBUSZRBUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-(2-pyridin-3-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.05226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4622705
• LogD (pH = 7.4): 2.5518563
• Log P: 2.553162
• 摩尔折射率: 76.329 cm^3
• 极化性: 28.788504 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.53
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6