4-(4-methylpiperazin-1-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide

• ChemBase编号: 728630
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1oc(cc1CNC(=O)c1ccc(N2CCN(CC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)18-12-16(21-25-18)13-20-19(24)15-4-6-17(7-5-15)23-10-8-22(3)9-11-23/h4-7,12,14H,8-11,13H2,1-3H3,(H,20,24)
• InChIKey: KJACHVYBVICWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.399636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01653425
• LogD (pH = 7.4): 1.739139
• Log P: 2.2602725
• 摩尔折射率: 100.1895 cm^3
• 极化性: 37.16861 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5