(5S)-5-[({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 773747
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: n1c(oc(c1CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H26N4O5/c1-15-19(27-24(33-15)16-9-20(30-2)23-21(10-16)31-14-32-23)13-28(11-17-5-3-4-8-25-17)12-18-6-7-22(29)26-18/h3-5,8-10,18H,6-7,11-14H2,1-2H3,(H,26,29)/t18-/m0/s1
• InChIKey: ZKNIPJYLBVEWFW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.680184
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0894808
• LogD (pH = 7.4): 1.5154582
• Log P: 1.5248051
• 摩尔折射率: 129.1619 cm^3
• 极化性: 46.944386 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.81
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 7