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

• ChemBase编号: 538921
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(on1)CCOC)c2)C1CCCCC1
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C20H24N4O4/c1-26-10-9-18-23-17(24-28-18)12-21-19(25)14-7-8-15-16(11-14)27-20(22-15)13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,21,25)
• InChIKey: OJVFPOAOVSNLBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8387992
• LogD (pH = 7.4): 2.8388026
• Log P: 2.8388026
• 摩尔折射率: 102.674 cm^3
• 极化性: 39.618484 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.91
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7