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

• ChemBase编号: 529092
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C18H23N3O3/c1-18(2,23)10-9-12-3-5-13(6-4-12)16(22)19-11-15-20-17(24-21-15)14-7-8-14/h3-6,14,23H,7-11H2,1-2H3,(H,19,22)
• InChIKey: RLOXVSDNDYGVMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.667387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.425462
• LogD (pH = 7.4): 2.4254622
• Log P: 2.4254622
• 摩尔折射率: 91.8413 cm^3
• 极化性: 34.19929 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.36
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7