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

• ChemBase编号: 844036
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-18(2,3)17-21-15(25-22-17)12-20-16(23)14-8-6-13(7-9-14)10-11-19(4,5)24/h6-9,24H,10-12H2,1-5H3,(H,20,23)
• InChIKey: YPRAIZBSVMKPOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6184225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4858105
• LogD (pH = 7.4): 3.4858105
• Log P: 3.4858108
• 摩尔折射率: 98.1445 cm^3
• 极化性: 36.754467 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