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

• ChemBase编号: 356736
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(nc(c(o1)C)CNC(=O)C1N(CC)CCCC1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O4S/c1-3-30-16-10-9-15-24(30)25(31)27-17-23-19(2)34-26(28-23)21-13-7-8-14-22(21)29-35(32,33)18-20-11-5-4-6-12-20/h4-8,11-14,24,29H,3,9-10,15-18H2,1-2H3,(H,27,31)
• InChIKey: HOQMFABWRGTZST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.233702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61239094
• LogD (pH = 7.4): 2.0691507
• Log P: 2.071413
• 摩尔折射率: 145.8982 cm^3
• 极化性: 53.665867 Å^3
• 极化表面积: 104.54 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: 3.58
• LOG S: -4.4
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7