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

• ChemBase编号: 320862
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: n1c(oc(c1CNC(=O)Cc1cc(ccc1)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C26H24N4O3/c1-17-7-5-8-19(13-17)14-24(31)28-16-23-18(2)33-26(30-23)20-9-6-10-21(15-20)29-25(32)22-11-3-4-12-27-22/h3-13,15H,14,16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: OTPRYIBJTHNEFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.928312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.773371
• LogD (pH = 7.4): 3.7733674
• Log P: 3.7733796
• 摩尔折射率: 137.1814 cm^3
• 极化性: 48.15071 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: 3.38
• LOG S: -6.73
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7