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

• ChemBase编号: 851377
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(c(ccc1OC)CNCCC(=O)Nc1cnccc1)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNCCC(=O)Nc1cccnc1
• InChI: InChI=1S/C16H17F2N3O2/c1-23-13-5-4-11(15(17)16(13)18)9-20-8-6-14(22)21-12-3-2-7-19-10-12/h2-5,7,10,20H,6,8-9H2,1H3,(H,21,22)
• InChIKey: ULOFKBKXQQRSFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.673221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.95183164
• LogD (pH = 7.4): 0.8104563
• Log P: 1.5909528
• 摩尔折射率: 83.1064 cm^3
• 极化性: 31.026768 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.48
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7