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

• ChemBase编号: 358051
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C18H20N2O6/c1-20(8-13-3-2-6-22-13)18(21)14-9-24-17(19-14)10-23-12-4-5-15-16(7-12)26-11-25-15/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3
• InChIKey: YTMMZVIGUJCMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2807708
• LogD (pH = 7.4): 1.2807708
• Log P: 1.2807708
• 摩尔折射率: 89.6916 cm^3
• 极化性: 34.861614 Å^3
• 极化表面积: 83.26 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: 0
• Log P: -0.5
• LOG S: -2.71
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6