N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 434877
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CC(NC(=O)C)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-12-13(2)19(25-5)7-6-17(12)20-22-18(14(3)26-20)11-23-9-8-16(10-23)21-15(4)24/h6-7,16H,8-11H2,1-5H3,(H,21,24)
• InChIKey: XSPMMGZLYAVYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.188375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3485969
• LogD (pH = 7.4): 1.8080851
• Log P: 2.0015736
• 摩尔折射率: 111.545 cm^3
• 极化性: 39.286385 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5