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

• ChemBase编号: 612541
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(noc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-21(2,26)13-12-15-8-10-17(11-9-15)20(25)22-14-18-23-19(24-27-18)16-6-4-3-5-7-16/h8-11,16,26H,3-7,12-14H2,1-2H3,(H,22,25)
• InChIKey: FRPWLTWQLYTNJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6861796
• LogD (pH = 7.4): 3.6861796
• Log P: 3.6861796
• 摩尔折射率: 105.6443 cm^3
• 极化性: 39.706783 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: 2.97
• LOG S: -4.45
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7