1-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 820189
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1nc(oc1C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C20H21N3O5/c1-10-18(12(3)24)11(2)23(22-10)8-15-13(4)28-20(21-15)14-6-16(25-5)19-17(7-14)26-9-27-19/h6-7H,8-9H2,1-5H3
• InChIKey: CMHPVGRVPNXPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.321987
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7268565
• LogD (pH = 7.4): 1.727408
• Log P: 1.7274151
• 摩尔折射率: 122.3866 cm^3
• 极化性: 38.81215 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.56
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 5