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

• ChemBase编号: 640208
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C22H31N3O3/c1-13(2)25(11-17-7-10-21(26)23-17)12-19-16(5)28-22(24-19)18-8-9-20(27-6)15(4)14(18)3/h8-9,13,17H,7,10-12H2,1-6H3,(H,23,26)
• InChIKey: QOUUHNVBRVEJFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9147162
• LogD (pH = 7.4): 2.6251225
• Log P: 3.1135247
• 摩尔折射率: 120.7113 cm^3
• 极化性: 42.96876 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.71
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5