5-(2,6-difluorophenoxymethyl)-N-(1H-indol-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 778225
• 分子式: C20H15F2N3O3
• 平均质量: 383.3482064
• 单一同位素质量: 383.1081478
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H15F2N3O3/c21-15-4-2-5-16(22)19(15)27-11-13-9-18(25-28-13)20(26)24-10-12-3-1-6-17-14(12)7-8-23-17/h1-9,23H,10-11H2,(H,24,26)
• InChIKey: WCBYHNXMTRXBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(1H-indol-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(1H-indol-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(1H-indol-4-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.122181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3933997
• LogD (pH = 7.4): 3.3933926
• Log P: 3.3934
• 摩尔折射率: 98.1883 cm^3
• 极化性: 37.27626 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: 3.37
• LOG S: -5.84
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6