N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 741024
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(onc1CCNC(=O)CSc1nc(cs1)C)C1CCC1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C14H18N4O2S2/c1-9-7-21-14(16-9)22-8-12(19)15-6-5-11-17-13(20-18-11)10-3-2-4-10/h7,10H,2-6,8H2,1H3,(H,15,19)
• InChIKey: BJHSZFMFHHUWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.46511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2780123
• LogD (pH = 7.4): 2.278052
• Log P: 2.2780526
• 摩尔折射率: 86.9209 cm^3
• 极化性: 32.878643 Å^3
• 极化表面积: 80.91 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: 1.91
• LOG S: -3.3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7