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

• ChemBase编号: 477566
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1cscc1)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Cc1cscc1)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C24H27N3O3S/c1-16-21(14-25-22(28)13-18-10-11-31-15-18)27-24(30-16)19-8-4-5-9-20(19)26-23(29)12-17-6-2-3-7-17/h4-5,8-11,15,17H,2-3,6-7,12-14H2,1H3,(H,25,28)(H,26,29)
• InChIKey: HGHXCKWROBALMG-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: 2-cyclopentyl-N-[2-(5-methyl-4-{[(3-thienylacetyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.68646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8755796
• LogD (pH = 7.4): 3.8755808
• Log P: 3.875583
• 摩尔折射率: 132.2807 cm^3
• 极化性: 46.68823 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: 2.84
• LOG S: -6.47
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8