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

• ChemBase编号: 667183
• 分子式: C18H17N3O6
• 平均质量: 371.34408
• 单一同位素质量: 371.11173528
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O6/c1-10-13(8-21-5-4-12(20-21)18(22)24-3)19-17(27-10)11-6-14(23-2)16-15(7-11)25-9-26-16/h4-7H,8-9H2,1-3H3
• InChIKey: IHRZDHDXTPVEAR-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-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.028159
• LogD (pH = 7.4): 2.0281632
• Log P: 2.0281634
• 摩尔折射率: 113.8959 cm^3
• 极化性: 36.03523 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: 1.99
• LOG S: -3.61
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 6