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

• ChemBase编号: 836106
• 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)c1c(onc1C)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1c(C)noc1C)C)CC1CCCC1
• InChI: InChI=1S/C24H28N4O4/c1-14-22(16(3)32-28-14)23(30)25-13-20-15(2)31-24(27-20)18-10-6-7-11-19(18)26-21(29)12-17-8-4-5-9-17/h6-7,10-11,17H,4-5,8-9,12-13H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: UEEZHVUUVBXMQL-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)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.583685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8104398
• LogD (pH = 7.4): 2.8104496
• Log P: 2.8104525
• 摩尔折射率: 132.3067 cm^3
• 极化性: 45.520046 Å^3
• 极化表面积: 110.26 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -6.73
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 7