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

• ChemBase编号: 774451
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H30N4O4/c1-16-22(31-3)7-6-20(24(16)32-4)25-28-21(17(2)33-25)15-29(13-18-9-11-26-12-10-18)14-19-5-8-23(30)27-19/h6-7,9-12,19H,5,8,13-15H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: IOJWDZVWNMPIPZ-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98867995
• LogD (pH = 7.4): 2.103425
• Log P: 2.17585
• 摩尔折射率: 135.4216 cm^3
• 极化性: 48.741447 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.91
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7