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

• ChemBase编号: 541061
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1nc(c2c(ccc(c2)OC)OC)oc1C
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1nc(c(c1C)C(=O)C)C)OC
• InChI: InChI=1S/C20H23N3O4/c1-11-19(13(3)24)12(2)23(22-11)10-17-14(4)27-20(21-17)16-9-15(25-5)7-8-18(16)26-6/h7-9H,10H2,1-6H3
• InChIKey: SCPYZWIQQWCGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{[2-(2,5-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9459536
• LogD (pH = 7.4): 1.9465033
• Log P: 1.9465103
• 摩尔折射率: 123.0829 cm^3
• 极化性: 38.833233 Å^3
• 极化表面积: 79.38 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.55
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6