2-chloro-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 387186
• 分子式: C24H21ClN4O4S
• 平均质量: 496.96594
• 单一同位素质量: 496.09720385
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(ncc1)Cl)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H21ClN4O4S/c1-16-21(14-27-23(30)18-11-12-26-22(25)13-18)28-24(33-16)19-9-5-6-10-20(19)29-34(31,32)15-17-7-3-2-4-8-17/h2-13,29H,14-15H2,1H3,(H,27,30)
• InChIKey: HHLUCRZKVAXKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}pyridine-4-carboxamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-chloroisonicotinamide

理论计算性质

JChem

• Acid pKa: 7.440646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8716938
• LogD (pH = 7.4): 2.6378088
• Log P: 2.876081
• 摩尔折射率: 140.213 cm^3
• 极化性: 50.42219 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.49
• LOG S: -6.44
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7