2-(3-fluorophenoxymethyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 326977
• 分子式: C21H17FN2O4
• 平均质量: 380.3690832
• 单一同位素质量: 380.11723525
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H17FN2O4/c1-13-16-7-2-3-8-18(16)28-19(13)10-23-21(25)17-11-27-20(24-17)12-26-15-6-4-5-14(22)9-15/h2-9,11H,10,12H2,1H3,(H,23,25)
• InChIKey: GZYPYRPFELOUQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.019928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.474993
• LogD (pH = 7.4): 3.474984
• Log P: 3.4749932
• 摩尔折射率: 99.3621 cm^3
• 极化性: 38.51332 Å^3
• 极化表面积: 77.5 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: 1
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6