N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 363240
• 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)c1ccc(CN2CCCCC2)cc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C26H32N4O4S/c1-3-35(32,33)29-23-10-6-5-9-22(23)26-28-24(19(2)34-26)17-27-25(31)21-13-11-20(12-14-21)18-30-15-7-4-8-16-30/h5-6,9-14,29H,3-4,7-8,15-18H2,1-2H3,(H,27,31)
• InChIKey: DQXWNFXOZDYXHE-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}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.74491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3488745
• LogD (pH = 7.4): 1.2188479
• Log P: 1.5415043
• 摩尔折射率: 147.3245 cm^3
• 极化性: 53.447952 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: 3.32
• LOG S: -5.25
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7