2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 596809
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1ncc(c1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1ncc(c1)C)C
• InChI: InChI=1S/C17H17N3O4/c1-10-6-18-20(7-10)8-13-11(2)24-17(19-13)12-4-14(21-3)16-15(5-12)22-9-23-16/h4-7H,8-9H2,1-3H3
• InChIKey: GDBIMSYWVWFUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3521445
• LogD (pH = 7.4): 2.352256
• Log P: 2.3522575
• 摩尔折射率: 107.2838 cm^3
• 极化性: 33.292866 Å^3
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.87
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 4