N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-6-methylpyridine-2-carboxamide

• ChemBase编号: 830885
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nc(ccc1)C)c1c(NC(=O)CC2CCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccc(n1)C)C)CC1CCCC1
• InChI: InChI=1S/C25H28N4O3/c1-16-8-7-13-21(27-16)24(31)26-15-22-17(2)32-25(29-22)19-11-5-6-12-20(19)28-23(30)14-18-9-3-4-10-18/h5-8,11-13,18H,3-4,9-10,14-15H2,1-2H3,(H,26,31)(H,28,30)
• InChIKey: QBXYZZKKBZRMTI-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)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-({2-[2-(2-cyclopentylacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-[(2-{2-[(cyclopentylacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.727151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.414425
• LogD (pH = 7.4): 3.4145205
• Log P: 3.4145236
• 摩尔折射率: 133.1861 cm^3
• 极化性: 46.849438 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -7.06
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7