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

• ChemBase编号: 751197
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H20N2O7/c1-2-20(13-7-23-8-14(13)21)18(22)12-6-25-17(19-12)9-24-11-3-4-15-16(5-11)27-10-26-15/h3-6,13-14,21H,2,7-10H2,1H3/t13-,14-/m0/s1
• InChIKey: VSWZLCMJCBXYCT-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72576
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.42992136
• LogD (pH = 7.4): 0.42992115
• Log P: 0.42992136
• 摩尔折射率: 90.8927 cm^3
• 极化性: 35.53979 Å^3
• 极化表面积: 103.49 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: 8
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.5
• 极化表面积: 103.49 Å^2
• 可自由旋转的化学键: 6