N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 512189
• 分子式: C16H16F2N2O2
• 平均质量: 306.3072464
• 单一同位素质量: 306.1179842
• SMILES: c1(c(c(CNC(=O)CCc2ccncc2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C16H16F2N2O2/c1-22-13-4-3-12(15(17)16(13)18)10-20-14(21)5-2-11-6-8-19-9-7-11/h3-4,6-9H,2,5,10H2,1H3,(H,20,21)
• InChIKey: BCBSQZONLXFIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-3-pyridin-4-ylpropanamide

理论计算性质

Provided by Chembridge

• Log P: 1.3
• LOG S: -1.24
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 78.0372 cm^3
• 极化性: 29.506363 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.7140255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9902638
• LogD (pH = 7.4): 2.1050885
• Log P: 2.1068294