N-[3-(4-{[2-(4-methoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 356481
• 分子式: C26H24N4O4
• 平均质量: 456.49316
• 单一同位素质量: 456.17975527
• SMILES: n1c(oc(c1CNC(=O)Cc1ccc(cc1)OC)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C26H24N4O4/c1-17-23(16-28-24(31)14-18-9-11-21(33-2)12-10-18)30-26(34-17)19-6-5-7-20(15-19)29-25(32)22-8-3-4-13-27-22/h3-13,15H,14,16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: OIQSZJQKGSMCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(4-methoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(4-methoxyphenyl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-{3-[4-({[(4-methoxyphenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.924802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1022782
• LogD (pH = 7.4): 3.1022747
• Log P: 3.102287
• 摩尔折射率: 138.6034 cm^3
• 极化性: 48.90574 Å^3
• 极化表面积: 106.35 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: 2.8
• LOG S: -6.06
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7