3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase编号: 362211
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1noc(c1)c1ccccc1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H26ClN3O3/c1-29(17-21-15-22(32-28-21)19-5-3-2-4-6-19)24(31)12-14-25(13-11-23(30)27-25)16-18-7-9-20(26)10-8-18/h2-10,15H,11-14,16-17H2,1H3,(H,27,30)
• InChIKey: JJOGOSYDULLONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.404708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4028885
• LogD (pH = 7.4): 3.4028888
• Log P: 3.4028893
• 摩尔折射率: 123.6908 cm^3
• 极化性: 48.819794 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.59
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8