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

• ChemBase编号: 469301
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(nc(c(o1)C)CNC(=O)C(c1ccccc1)OC)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C27H31N3O4/c1-18-23(17-28-26(32)25(33-2)20-12-4-3-5-13-20)30-27(34-18)21-14-8-9-15-22(21)29-24(31)16-19-10-6-7-11-19/h3-5,8-9,12-15,19,25H,6-7,10-11,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: JEKZRUFUNMTLHE-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-methoxy-2-phenylacetamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methoxy-2-phenylacetamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.455436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0231056
• LogD (pH = 7.4): 4.0231056
• Log P: 4.023109
• 摩尔折射率: 141.2643 cm^3
• 极化性: 50.561714 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -6.0
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8