N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 772777
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CNC(=O)c1cc(n2cnnc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H20N6O2/c25-18(14-7-4-8-15(9-14)24-11-20-21-12-24)19-10-16-22-17(23-26-16)13-5-2-1-3-6-13/h4,7-9,11-13H,1-3,5-6,10H2,(H,19,25)
• InChIKey: ZSXXFXVCNFTUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.720885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7767318
• LogD (pH = 7.4): 1.7768658
• Log P: 1.7768675
• 摩尔折射率: 108.58 cm^3
• 极化性: 36.181194 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5