4-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 586440
• 分子式: C21H17F3N2O3
• 平均质量: 402.3664896
• 单一同位素质量: 402.11912707
• SMILES: c1(C(=O)NCC2Oc3c(c4c(C(F)(F)F)cccc4)cccc3C2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O3/c1-12-18(28-11-26-12)20(27)25-10-14-9-13-5-4-7-16(19(13)29-14)15-6-2-3-8-17(15)21(22,23)24/h2-8,11,14H,9-10H2,1H3,(H,25,27)
• InChIKey: SUAXBYRUOSYGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3096037
• LogD (pH = 7.4): 3.3095956
• Log P: 3.309604
• 摩尔折射率: 99.8534 cm^3
• 极化性: 37.962116 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.34
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4