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

• ChemBase编号: 544549
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C21H29N3O3/c1-13(2)24(11-17-7-9-20(25)22-17)12-18-15(4)27-21(23-18)16-6-8-19(26-5)14(3)10-16/h6,8,10,13,17H,7,9,11-12H2,1-5H3,(H,22,25)
• InChIKey: PZNCANXQJRECSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.130449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40183997
• LogD (pH = 7.4): 2.112092
• Log P: 2.6001034
• 摩尔折射率: 115.6701 cm^3
• 极化性: 41.2045 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: 2.69
• LOG S: -2.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5