5-[({[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 315483
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1CN(CC1NC(=O)CC1)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-11(2)22(8-13-4-6-16(23)19-13)9-17-20-18(21-26-17)12-3-5-14-15(7-12)25-10-24-14/h3,5,7,11,13H,4,6,8-10H2,1-2H3,(H,19,23)
• InChIKey: YNTIIKKIXJBIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.848297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16625191
• LogD (pH = 7.4): 1.738426
• Log P: 2.0148382
• 摩尔折射率: 104.8483 cm^3
• 极化性: 36.7949 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -0.38
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5