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

• ChemBase编号: 332542
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(nc(c(o1)C)CNC(=O)c1noc(c1)CC)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CC1CCCC1
• InChI: InChI=1S/C24H28N4O4/c1-3-17-13-20(28-32-17)23(30)25-14-21-15(2)31-24(27-21)18-10-6-7-11-19(18)26-22(29)12-16-8-4-5-9-16/h6-7,10-11,13,16H,3-5,8-9,12,14H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: QXFLIBADVXMVJY-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)-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-ethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.080482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5874517
• LogD (pH = 7.4): 3.5874467
• Log P: 3.587455
• 摩尔折射率: 131.8672 cm^3
• 极化性: 45.600967 Å^3
• 极化表面积: 110.26 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: 2.65
• LOG S: -6.8
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 7