N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(propan-2-yloxy)propanamide

• ChemBase编号: 592848
• 分子式: C14H19F2NO3
• 平均质量: 287.3023664
• 单一同位素质量: 287.13329991
• SMILES: c1(c(c(CNC(=O)C(OC(C)C)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C(OC(C)C)C
• InChI: InChI=1S/C14H19F2NO3/c1-8(2)20-9(3)14(18)17-7-10-5-6-11(19-4)13(16)12(10)15/h5-6,8-9H,7H2,1-4H3,(H,17,18)
• InChIKey: QTMCCGNEVSAGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(propan-2-yloxy)propanamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-isopropoxypropanamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-isopropoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.4493065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.213619
• LogD (pH = 7.4): 2.2136157
• Log P: 2.2136192
• 摩尔折射率: 70.9859 cm^3
• 极化性: 27.087662 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 1.75
• LOG S: -2.79
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6