2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 681849
• 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(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H20N2O6/c1-20(9-18(10-21)4-5-18)17(22)13-7-24-16(19-13)8-23-12-2-3-14-15(6-12)26-11-25-14/h2-3,6-7,21H,4-5,8-11H2,1H3
• InChIKey: KXDGPMXOGWDBKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7399887
• LogD (pH = 7.4): 0.7399887
• Log P: 0.7399887
• 摩尔折射率: 89.5517 cm^3
• 极化性: 34.79312 Å^3
• 极化表面积: 94.26 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: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.48
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 7