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

• ChemBase编号: 580838
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C(C1CC1)C1CC1
• InChI: InChI=1S/C20H22N2O5/c1-22(19(12-2-3-12)13-4-5-13)20(23)15-9-25-18(21-15)10-24-14-6-7-16-17(8-14)27-11-26-16/h6-9,12-13,19H,2-5,10-11H2,1H3
• InChIKey: WUNOWMDSTJKFCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4831033
• LogD (pH = 7.4): 2.4831033
• Log P: 2.4831033
• 摩尔折射率: 94.9911 cm^3
• 极化性: 37.06909 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.91
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7