2-(2,4-dimethoxy-3-methylphenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,3-oxazole

• ChemBase编号: 698293
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-11-9-12(2)22(21-11)10-16-14(4)25-19(20-16)15-7-8-17(23-5)13(3)18(15)24-6/h7-9H,10H2,1-6H3
• InChIKey: MKIKRPPGIKAKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8996098
• LogD (pH = 7.4): 2.9022505
• Log P: 2.9022841
• 摩尔折射率: 117.7213 cm^3
• 极化性: 36.840546 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.71
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5