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

• ChemBase编号: 527693
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: n1c(oc(c1CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1nc(oc1C)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C27H29N5O4/c1-17-23(14-29-25(34)20-13-24(33)32(15-20)16-22-7-2-3-12-28-22)31-27(36-17)19-8-10-21(11-9-19)30-26(35)18-5-4-6-18/h2-3,7-12,18,20H,4-6,13-16H2,1H3,(H,29,34)(H,30,35)
• InChIKey: BSTWFYZKGAGRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(4-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(2-{4-[(cyclobutylcarbonyl)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: 13.229341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4442768
• LogD (pH = 7.4): 1.4617398
• Log P: 1.461968
• 摩尔折射率: 143.8072 cm^3
• 极化性: 51.310646 Å^3
• 极化表面积: 117.43 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: 2
• Log P: 1.68
• LOG S: -5.27
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 8