N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 574064
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C21H19FN2O4/c1-24(11-17-10-14-4-2-3-5-19(14)28-17)21(25)18-12-27-20(23-18)13-26-16-8-6-15(22)7-9-16/h2-9,12,17H,10-11,13H2,1H3
• InChIKey: VUYOWFKXMUTAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1253555
• LogD (pH = 7.4): 3.1253555
• Log P: 3.1253555
• 摩尔折射率: 99.4184 cm^3
• 极化性: 37.88586 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.39
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6