4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 335951
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c25-20-13-23(11-12-24(20)16-7-3-1-4-8-16)21(26)18-14-28-19(22-18)15-27-17-9-5-2-6-10-17/h1-10,14H,11-13,15H2
• InChIKey: QNPNFMPWTDKYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.289997
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8437746
• LogD (pH = 7.4): 1.8437746
• Log P: 1.8437746
• 摩尔折射率: 101.1788 cm^3
• 极化性: 38.71451 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.26
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5