N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 658410
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1ccc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H23N3O3/c1-20(2,25)12-11-14-7-9-16(10-8-14)19(24)23(3)13-17-21-18(26-22-17)15-5-4-6-15/h7-10,15,25H,4-6,13H2,1-3H3
• InChIKey: ZQVMVHJGAMRLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.709617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7780004
• LogD (pH = 7.4): 2.7780004
• Log P: 2.7780006
• 摩尔折射率: 97.6149 cm^3
• 极化性: 36.84516 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6