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

• ChemBase编号: 788117
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c1-15(2)26(13-18-11-12-22(27)24-18)14-21-16(3)28-23(25-21)20-10-6-8-17-7-4-5-9-19(17)20/h4-10,15,18H,11-14H2,1-3H3,(H,24,27)
• InChIKey: QGDUPZJIXZGFLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0438669
• LogD (pH = 7.4): 2.751728
• Log P: 3.23383
• 摩尔折射率: 120.6159 cm^3
• 极化性: 44.472965 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -2.99
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5