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

• ChemBase编号: 485891
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(nc(c(o1)C)CN1CCN(CC(=O)NC(C)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCN(CC1)CC(=O)NC(C)C)C
• InChI: InChI=1S/C25H32N4O3/c1-17(2)26-24(30)16-29-13-11-28(12-14-29)15-22-18(3)32-25(27-22)21-9-10-23(31-4)20-8-6-5-7-19(20)21/h5-10,17H,11-16H2,1-4H3,(H,26,30)
• InChIKey: BFYZYABUSZGSRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1906862
• LogD (pH = 7.4): 2.4120452
• Log P: 2.5093622
• 摩尔折射率: 135.9736 cm^3
• 极化性: 50.337593 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -2.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5