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

• ChemBase编号: 756049
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1C(CCC1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCC1C
• InChI: InChI=1S/C19H26N2O3/c1-12-7-6-10-21(12)11-16-14(3)24-19(20-16)15-8-9-17(22-4)13(2)18(15)23-5/h8-9,12H,6-7,10-11H2,1-5H3
• InChIKey: KZMYFSLQBJMDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-[(2-methylpyrrolidin-1-yl)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): 0.4423317
• LogD (pH = 7.4): 2.212506
• Log P: 3.1827888
• 摩尔折射率: 104.9666 cm^3
• 极化性: 36.994415 Å^3
• 极化表面积: 47.73 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: 3.52
• LOG S: -3.61
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5