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

• ChemBase编号: 587881
• 分子式: C26H28N6O4
• 平均质量: 488.53832
• 单一同位素质量: 488.21720341
• SMILES: n1c(oc(c1CNC(=O)CCCn1ncnc1)C)c1cc(NC(=O)Cc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CCCn1cncn1
• InChI: InChI=1S/C26H28N6O4/c1-18-23(15-28-24(33)7-4-12-32-17-27-16-29-32)31-26(36-18)20-5-3-6-21(14-20)30-25(34)13-19-8-10-22(35-2)11-9-19/h3,5-6,8-11,14,16-17H,4,7,12-13,15H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: FINKJSWZYRSRDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0212743
• LogD (pH = 7.4): 2.0215204
• Log P: 2.0215237
• 摩尔折射率: 157.4926 cm^3
• 极化性: 51.289783 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.95
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 10