3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 837731
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1c(oc(n1)CCC(=O)NCCSc1n(ccn1)C)C1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H25N5O2S/c1-22-11-9-19-17(22)25-12-10-18-14(23)7-8-15-20-21-16(24-15)13-5-3-2-4-6-13/h9,11,13H,2-8,10,12H2,1H3,(H,18,23)
• InChIKey: VTQAGBYXLMLGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.968236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3379813
• LogD (pH = 7.4): 1.5127356
• Log P: 1.515622
• 摩尔折射率: 99.0553 cm^3
• 极化性: 37.37483 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -5.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8