2-cyclohexyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 657842
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(on1)COC)c2)C1CCCCC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C19H22N4O4/c1-25-11-17-22-16(23-27-17)10-20-18(24)13-7-8-14-15(9-13)26-19(21-14)12-5-3-2-4-6-12/h7-9,12H,2-6,10-11H2,1H3,(H,20,24)
• InChIKey: JHVSCRWAJIRZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.648019
• LogD (pH = 7.4): 2.6480222
• Log P: 2.6480222
• 摩尔折射率: 97.9746 cm^3
• 极化性: 37.85863 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6