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

• ChemBase编号: 367100
• 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(C(=O)NC)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H27N3O3/c1-12-13(2)18(25-5)7-6-16(12)20-22-17(14(3)26-20)11-23-9-8-15(10-23)19(24)21-4/h6-7,15H,8-11H2,1-5H3,(H,21,24)
• InChIKey: APBHWYLXDBZJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40138564
• LogD (pH = 7.4): 1.3727444
• Log P: 2.2326918
• 摩尔折射率: 111.9306 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