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

• ChemBase编号: 604887
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(NC(=O)C)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C20H27N3O4/c1-12-18(25-4)7-6-16(19(12)26-5)20-22-17(13(2)27-20)11-23-9-8-15(10-23)21-14(3)24/h6-7,15H,8-11H2,1-5H3,(H,21,24)
• InChIKey: LVUUPBFKLKEVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.033013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25910443
• LogD (pH = 7.4): 1.1595117
• Log P: 1.3304809
• 摩尔折射率: 112.967 cm^3
• 极化性: 40.054874 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6