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

• ChemBase编号: 368757
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(nc(c(o1)C)CNC(=O)C(C)(C)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)C(C)(C)C)CC1CCCC1
• InChI: InChI=1S/C23H31N3O3/c1-15-19(14-24-22(28)23(2,3)4)26-21(29-15)17-11-7-8-12-18(17)25-20(27)13-16-9-5-6-10-16/h7-8,11-12,16H,5-6,9-10,13-14H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: UXAKDBZBXUHVAP-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)-2,2-dimethylpropanamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.700644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.060334
• LogD (pH = 7.4): 4.0603356
• Log P: 4.0603375
• 摩尔折射率: 124.1554 cm^3
• 极化性: 43.96357 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -5.69
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7