5-[({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 353664
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)CC1CCC(=O)N1)C
• InChI: InChI=1S/C20H24ClN3O4/c1-11(2)24(8-13-4-5-19(25)22-13)9-16-12(3)28-20(23-16)14-6-17-18(7-15(14)21)27-10-26-17/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,22,25)
• InChIKey: MULCUDBIOJSHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.565418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28843993
• LogD (pH = 7.4): 1.9942851
• Log P: 2.4716313
• 摩尔折射率: 114.7374 cm^3
• 极化性: 41.318897 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.77
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5