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

• ChemBase编号: 537822
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(onc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)C1OCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H25N3O4/c1-19(2,24)9-8-13-5-3-6-14(11-13)17(23)20-12-16-21-18(26-22-16)15-7-4-10-25-15/h3,5-6,11,15,24H,4,7-10,12H2,1-2H3,(H,20,23)
• InChIKey: PPIRQGOVZWJWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.530815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0304804
• LogD (pH = 7.4): 2.0304804
• Log P: 2.0304804
• 摩尔折射率: 98.1818 cm^3
• 极化性: 36.829376 Å^3
• 极化表面积: 97.48 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: 0.59
• LOG S: -2.33
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7