N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 320750
• 分子式: C24H27N5O5S
• 平均质量: 497.56668
• 单一同位素质量: 497.17328999
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C24H27N5O5S/c1-3-35(32,33)28-20-10-5-4-9-19(20)24-27-21(16(2)34-24)13-26-23(31)17-12-22(30)29(14-17)15-18-8-6-7-11-25-18/h4-11,17,28H,3,12-15H2,1-2H3,(H,26,31)
• InChIKey: BZCLOYPXJYZVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7729964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13770726
• LogD (pH = 7.4): -0.25113523
• Log P: -0.117970906
• 摩尔折射率: 138.4996 cm^3
• 极化性: 50.662342 Å^3
• 极化表面积: 134.5 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: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -3.55
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 7