N-{[(3,4-difluorophenyl)carbamoyl]methyl}-3-methylbut-2-enamide

• ChemBase编号: 682106
• 分子式: C13H14F2N2O2
• 平均质量: 268.2592664
• 单一同位素质量: 268.10233414
• SMILES: C(=O)(C=C(C)C)NCC(=O)Nc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CNC(=O)C=C(C)C
• InChI: InChI=1S/C13H14F2N2O2/c1-8(2)5-12(18)16-7-13(19)17-9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: ZZDZKACVDXHBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3,4-difluorophenyl)carbamoyl]methyl}-3-methylbut-2-enamide
• IUPAC传统名: N-{[(3,4-difluorophenyl)carbamoyl]methyl}-3-methylbut-2-enamide
• 别名: N-{2-[(3,4-difluorophenyl)amino]-2-oxoethyl}-3-methylbut-2-enamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.241778
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7773656
• LogD (pH = 7.4): 1.7773606
• Log P: 1.777366
• 摩尔折射率: 68.7605 cm^3
• 极化性: 24.833061 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.06
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4