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

• ChemBase编号: 388507
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC1COCCO1
• InChI: InChI=1S/C18H20N2O7/c1-20(7-13-8-22-4-5-23-13)18(21)14-9-25-17(19-14)10-24-12-2-3-15-16(6-12)27-11-26-15/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3
• InChIKey: VVSFOQJDNZDVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6564728
• LogD (pH = 7.4): 0.65647286
• Log P: 0.65647286
• 摩尔折射率: 91.2251 cm^3
• 极化性: 35.607655 Å^3
• 极化表面积: 92.49 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: 0
• Log P: -0.8
• LOG S: -2.57
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 6