2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 677258
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)27-25(31)18-30-14-12-29(13-15-30)17-24-20(3)32-26(28-24)21-8-7-11-23(16-21)33-22-9-5-4-6-10-22/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,27,31)
• InChIKey: TVGLVYSRUOLRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.114118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9318339
• LogD (pH = 7.4): 3.0949466
• Log P: 3.177844
• 摩尔折射率: 139.301 cm^3
• 极化性: 50.626503 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 4.65
• LOG S: -3.34
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7