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

• ChemBase编号: 349751
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(c(o1)C)CNC(=O)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C)CC1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-13-18(12-21-14(2)24)23-20(26-13)16-9-5-6-10-17(16)22-19(25)11-15-7-3-4-8-15/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: HZXQOPZGHOYEFN-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)acetamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide
• 别名: N-(2-{4-[(acetylamino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 12.733554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.260798
• LogD (pH = 7.4): 2.2607992
• Log P: 2.260801
• 摩尔折射率: 110.453 cm^3
• 极化性: 38.442516 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.41
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6