2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 678452
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CC)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H24N2O6/c1-2-22(15-5-3-4-6-16(15)23)20(24)14-10-26-19(21-14)11-25-13-7-8-17-18(9-13)28-12-27-17/h7-10,15-16,23H,2-6,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: MLMGPYYRQJIWMC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.577855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9433566
• LogD (pH = 7.4): 1.9433566
• Log P: 1.9433566
• 摩尔折射率: 98.5612 cm^3
• 极化性: 38.446373 Å^3
• 极化表面积: 94.26 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: 0.52
• LOG S: -2.48
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6