N-(2,4-difluorophenyl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 505239
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C19H17F2N3O2/c1-24(12-16-7-8-22-26-16)11-13-3-2-4-14(9-13)19(25)23-18-6-5-15(20)10-17(18)21/h2-10H,11-12H2,1H3,(H,23,25)
• InChIKey: YPAJWSALHLYVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.14542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8877603
• LogD (pH = 7.4): 3.1817396
• Log P: 3.300951
• 摩尔折射率: 96.4991 cm^3
• 极化性: 34.937244 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.99
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6