1-methyl-4-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 554962
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN(C(=O)C1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-21(9-8-15-6-4-3-5-7-15)13-16-12-17(20-26-16)19(25)23-11-10-22(2)18(24)14-23/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: DUMXLVSIXRIOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperazin-2-one
• 别名: 1-methyl-4-[(5-{[methyl(2-phenylethyl)amino]methyl}isoxazol-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.483278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4041823
• LogD (pH = 7.4): 0.31931126
• Log P: 0.8430341
• 摩尔折射率: 99.5188 cm^3
• 极化性: 37.27261 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.34
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6