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

• ChemBase编号: 460979
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: c1(nc(c(o1)C)CNC(=O)Cn1c(=O)oc2c1cccc2)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C27H28N4O5/c1-17-21(15-28-25(33)16-31-22-12-6-7-13-23(22)36-27(31)34)30-26(35-17)19-10-4-5-11-20(19)29-24(32)14-18-8-2-3-9-18/h4-7,10-13,18H,2-3,8-9,14-16H2,1H3,(H,28,33)(H,29,32)
• InChIKey: AJVBOBNPAGPKOA-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-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: 2-cyclopentyl-N-{2-[5-methyl-4-({[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.539828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1578195
• LogD (pH = 7.4): 3.1578197
• Log P: 3.1578228
• 摩尔折射率: 143.274 cm^3
• 极化性: 51.035854 Å^3
• 极化表面积: 113.77 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: 6
• 质子供体: 2
• Log P: 2.44
• LOG S: -6.06
• 极化表面积: 119.37 Å^2
• 可自由旋转的化学键: 8