N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 672964
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O6/c1-13-3-5-16(18(7-13)25-2)26-11-20-23-15(10-27-20)21(24)22-9-14-4-6-17-19(8-14)29-12-28-17/h3-8,10H,9,11-12H2,1-2H3,(H,22,24)
• InChIKey: LXFQSZANSVPCGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.188492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7187288
• LogD (pH = 7.4): 2.7187226
• Log P: 2.7187288
• 摩尔折射率: 102.6572 cm^3
• 极化性: 39.507652 Å^3
• 极化表面积: 92.05 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: 3.09
• LOG S: -4.24
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 6