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

• ChemBase编号: 329155
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(nc(c(o1)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H30N4O3/c1-16-17(2)23(31-4)9-8-21(16)25-28-22(18(3)32-25)15-29(13-19-6-5-11-26-12-19)14-20-7-10-24(30)27-20/h5-6,8-9,11-12,20H,7,10,13-15H2,1-4H3,(H,27,30)/t20-/m0/s1
• InChIKey: FHBFYFIMFNFHKU-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.794002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.747199
• LogD (pH = 7.4): 2.7876825
• Log P: 2.8469424
• 摩尔折射率: 133.9996 cm^3
• 极化性: 47.97853 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.59
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7