N-{[(3,4-difluorophenyl)carbamoyl]methyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 597269
• 分子式: C19H18F2N2O4
• 平均质量: 376.3540264
• 单一同位素质量: 376.12346351
• SMILES: c1(cc(NC(=O)CNC(=O)COc2ccc(C(=O)CC)cc2)ccc1F)F
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N2O4/c1-2-17(24)12-3-6-14(7-4-12)27-11-19(26)22-10-18(25)23-13-5-8-15(20)16(21)9-13/h3-9H,2,10-11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: RWOLOVLSTKEKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3,4-difluorophenyl)carbamoyl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[(3,4-difluorophenyl)carbamoyl]methyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{2-[(3,4-difluorophenyl)amino]-2-oxoethyl}-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 10.760007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1661615
• LogD (pH = 7.4): 2.1659958
• Log P: 2.1661637
• 摩尔折射率: 95.1491 cm^3
• 极化性: 35.411297 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8