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

• ChemBase编号: 761275
• 分子式: C18H28N6O2S
• 平均质量: 392.51892
• 单一同位素质量: 392.19944517
• SMILES: n1(c(nnc1)SCCNC(=O)CCc1nnc(o1)CCC1CCCCC1)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCC1CCCCC1)NCCSc1nncn1C
• InChI: InChI=1S/C18H28N6O2S/c1-24-13-20-23-18(24)27-12-11-19-15(25)8-10-17-22-21-16(26-17)9-7-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3,(H,19,25)
• InChIKey: YBQSMPQRTWXRLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.662734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1882056
• LogD (pH = 7.4): 1.1883389
• Log P: 1.1883405
• 摩尔折射率: 108.4476 cm^3
• 极化性: 40.19884 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -5.62
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 10