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

• ChemBase编号: 831190
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)17-20-16(21-25-17)12-22(5)18(23)15-8-6-14(7-9-15)10-11-19(3,4)24/h6-9,13,24H,10-12H2,1-5H3
• InChIKey: JVYWDDIFBLIVLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1314833
• LogD (pH = 7.4): 3.1314833
• Log P: 3.1314833
• 摩尔折射率: 98.5402 cm^3
• 极化性: 36.75487 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7