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

• ChemBase编号: 848324
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1c(noc1CNC(=O)c1ccc(cc1)CCC(O)(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-17(2,22)9-8-12-4-6-13(7-5-12)16(21)18-10-15-19-14(11-24-3)20-23-15/h4-7,22H,8-11H2,1-3H3,(H,18,21)
• InChIKey: BUCLOSPKDIXZCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2619898
• LogD (pH = 7.4): 2.2619898
• Log P: 2.2619898
• 摩尔折射率: 96.9223 cm^3
• 极化性: 36.2263 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: 1.56
• LOG S: -3.08
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8