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

• ChemBase编号: 647327
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)16-21-18(25-22-16)13(3)20-17(23)15-8-6-14(7-9-15)10-11-19(4,5)24/h6-9,12-13,24H,10-11H2,1-5H3,(H,20,23)
• InChIKey: HFPAZOBIMSAMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.701875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4203923
• LogD (pH = 7.4): 3.4203923
• Log P: 3.4203923
• 摩尔折射率: 98.1374 cm^3
• 极化性: 36.754498 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: 2.14
• LOG S: -3.55
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7