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

• ChemBase编号: 600169
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(cc1C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H19N3O4/c1-10-5-11(2)21(20-10)8-14-12(3)25-18(19-14)13-6-15(22-4)17-16(7-13)23-9-24-17/h5-7H,8-9H2,1-4H3
• InChIKey: YGPSKTKQAJKMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-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): 2.167092
• LogD (pH = 7.4): 2.1697338
• Log P: 2.1697676
• 摩尔折射率: 111.9838 cm^3
• 极化性: 35.048023 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: 3.13
• LOG S: -4.36
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 4