5-(2,4-difluorophenoxymethyl)-N-(1H-indol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 525190
• 分子式: C20H15F2N3O3
• 平均质量: 383.3482064
• 单一同位素质量: 383.1081478
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H15F2N3O3/c21-13-5-6-19(16(22)8-13)27-11-15-9-18(25-28-15)20(26)23-10-14-7-12-3-1-2-4-17(12)24-14/h1-9,24H,10-11H2,(H,23,26)
• InChIKey: MHSYAUQYCBXJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(1H-indol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(1H-indol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(1H-indol-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.224245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.313401
• LogD (pH = 7.4): 3.3133953
• Log P: 3.313401
• 摩尔折射率: 98.0658 cm^3
• 极化性: 37.27623 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 3.57
• LOG S: -6.3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6