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

• ChemBase编号: 316506
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: n1c(oc(c1CNC(=O)c1c(nccc1)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccnc1C)COc1ccc(cc1)C
• InChI: InChI=1S/C27H26N4O4/c1-17-9-11-22(12-10-17)34-16-25(32)30-21-7-4-6-20(14-21)27-31-24(19(3)35-27)15-29-26(33)23-8-5-13-28-18(23)2/h4-14H,15-16H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: ZBVMYQGEPCHFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1559381
• LogD (pH = 7.4): 3.200853
• Log P: 3.2014632
• 摩尔折射率: 143.3851 cm^3
• 极化性: 50.39908 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: 3.43
• LOG S: -7.41
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 8