methyl 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 824068
• 分子式: C18H17N3O6
• 平均质量: 371.34408
• 单一同位素质量: 371.11173528
• SMILES: n1c(oc(c1Cn1cc(nc1)C(=O)OC)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COC(=O)c1ncn(c1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O6/c1-10-12(6-21-7-13(19-8-21)18(22)24-3)20-17(27-10)11-4-14(23-2)16-15(5-11)25-9-26-16/h4-5,7-8H,6,9H2,1-3H3
• InChIKey: GAESBEDQGGCPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: methyl 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazole-4-carboxylate
• 别名: methyl 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6949282
• LogD (pH = 7.4): 1.7053741
• Log P: 1.7055093
• 摩尔折射率: 102.844 cm^3
• 极化性: 36.038624 Å^3
• 极化表面积: 97.84 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: 2.81
• LOG S: -4.31
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 6