5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-3-ol

• ChemBase编号: 365837
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)cc(no1)O
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C15H17N3O3/c1-17-7-8-18(15(20)13-9-14(19)16-21-13)10-12(17)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,16,19)
• InChIKey: SASJWUUWDPUIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-3-ol
• IUPAC传统名: 5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-3-ol
• 别名: 5-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]isoxazol-3-ol

理论计算性质

JChem

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 5.3712163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3932777
• LogD (pH = 7.4): -0.06389602
• Log P: 0.48141626
• 摩尔折射率: 78.8766 cm^3
• 极化性: 29.385927 Å^3

Provided by Chembridge

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.76