N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 621189
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(onc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1occc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H21N3O4/c1-19(2,24)10-9-13-5-7-14(8-6-13)17(23)20-12-16-21-18(26-22-16)15-4-3-11-25-15/h3-8,11,24H,9-10,12H2,1-2H3,(H,20,23)
• InChIKey: ZVTDXCHXQNTHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.6549835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6092005
• LogD (pH = 7.4): 2.6092007
• Log P: 2.6092007
• 摩尔折射率: 107.4939 cm^3
• 极化性: 36.64664 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 7