5-[({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 704740
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C21H29N3O4/c1-13(2)24(11-15-9-10-19(25)22-15)12-17-14(3)28-21(23-17)16-7-6-8-18(26-4)20(16)27-5/h6-8,13,15H,9-12H2,1-5H3,(H,22,25)
• InChIKey: WGEQBWURFQLLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.896613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24863335
• LogD (pH = 7.4): 1.4555807
• Log P: 1.9290107
• 摩尔折射率: 117.0921 cm^3
• 极化性: 41.972664 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.81
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5