2-cyclopentyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 413564
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)CC2CCCC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C25H29N3O5S/c1-17-23(16-26-24(29)14-18-6-3-4-7-18)27-25(33-17)19-8-5-9-20(15-19)28-34(30,31)22-12-10-21(32-2)11-13-22/h5,8-13,15,18,28H,3-4,6-7,14,16H2,1-2H3,(H,26,29)
• InChIKey: IRKSJJLQZPRAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide
• 别名: 2-cyclopentyl-N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.9997616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3518648
• LogD (pH = 7.4): 3.2679863
• Log P: 3.3530848
• 摩尔折射率: 138.8854 cm^3
• 极化性: 50.949142 Å^3
• 极化表面积: 110.53 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: 3.8
• LOG S: -5.53
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7