N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 336776
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(SC)cccc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C26H29N3O3S/c1-17-22(16-27-25(31)20-12-6-8-14-23(20)33-2)29-26(32-17)19-11-5-7-13-21(19)28-24(30)15-18-9-3-4-10-18/h5-8,11-14,18H,3-4,9-10,15-16H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: STPJXKNUJOAGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 12.721355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7431893
• LogD (pH = 7.4): 4.743191
• Log P: 4.7431927
• 摩尔折射率: 143.8824 cm^3
• 极化性: 50.862656 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -7.43
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7