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

• ChemBase编号: 402367
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: n1c(oc(c1CNC(=O)C(n1ncnc1)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C(n1cncn1)C)COc1ccc(cc1)C
• InChI: InChI=1S/C25H26N6O4/c1-16-7-9-21(10-8-16)34-13-23(32)29-20-6-4-5-19(11-20)25-30-22(18(3)35-25)12-27-24(33)17(2)31-15-26-14-28-31/h4-11,14-15,17H,12-13H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: VSJIPAXDROQRBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4180744
• LogD (pH = 7.4): 2.4182622
• Log P: 2.4182706
• 摩尔折射率: 152.3503 cm^3
• 极化性: 49.379166 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.24
• LOG S: -5.79
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9