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

• ChemBase编号: 318410
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nc(c(o1)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H28N4O3/c1-3-30-22-9-5-4-8-20(22)24-27-21(17(2)31-24)16-28(14-18-7-6-12-25-13-18)15-19-10-11-23(29)26-19/h4-9,12-13,19H,3,10-11,14-16H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: HUWZLQQPKXLGCK-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0936868
• LogD (pH = 7.4): 2.1199074
• Log P: 2.1769075
• 摩尔折射率: 128.6658 cm^3
• 极化性: 46.297497 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.04
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7