5-{[benzyl(methyl)amino]methyl}-N-[(2,6-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 615845
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1c(F)cccc1F
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C20H19F2N3O2/c1-25(12-14-6-3-2-4-7-14)13-15-10-19(24-27-15)20(26)23-11-16-17(21)8-5-9-18(16)22/h2-10H,11-13H2,1H3,(H,23,26)
• InChIKey: IRUPERRFSIKFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(2,6-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(2,6-difluorophenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(2,6-difluorobenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.635158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8292906
• LogD (pH = 7.4): 3.2310486
• Log P: 3.3937058
• 摩尔折射率: 99.1813 cm^3
• 极化性: 36.601746 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.5
• LOG S: -4.01
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7