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

• ChemBase编号: 673227
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c(onc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-20(2,25)11-10-14-6-5-9-16(12-14)18(24)21-13-17-22-19(26-23-17)15-7-3-4-8-15/h5-6,9,12,15,25H,3-4,7-8,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: RSGCJFWXFHLLLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2659404
• LogD (pH = 7.4): 3.2659404
• Log P: 3.2659407
• 摩尔折射率: 101.0433 cm^3
• 极化性: 37.87031 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: 2.41
• LOG S: -3.86
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7