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

• ChemBase编号: 431835
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(onc1C1CC1)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)C1CC1)NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)17(20-23-18(24-27-20)15-9-10-15)22-19(25)16-7-5-14(6-8-16)11-12-21(3,4)26/h5-8,13,15,17,26H,9-12H2,1-4H3,(H,22,25)
• InChIKey: DUIQPTOJLOPWOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8240674
• LogD (pH = 7.4): 3.8240669
• Log P: 3.8240676
• 摩尔折射率: 105.3308 cm^3
• 极化性: 39.706535 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.71
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8