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

• ChemBase编号: 334673
• 分子式: C20H15F2N3O3
• 平均质量: 383.3482064
• 单一同位素质量: 383.1081478
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H15F2N3O3/c21-14-5-3-7-17(19(14)22)27-11-18-25-16(10-28-18)20(26)23-9-13-8-12-4-1-2-6-15(12)24-13/h1-8,10,24H,9,11H2,(H,23,26)
• InChIKey: FPLFHCQQYMHUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.254937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0439122
• LogD (pH = 7.4): 3.043907
• Log P: 3.0439124
• 摩尔折射率: 96.7827 cm^3
• 极化性: 37.27016 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: 2.08
• LOG S: -3.76
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6