1-(3-methoxyphenyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 659896
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c1-27-17-9-5-8-16(12-17)24-11-10-23(14-20(24)25)21(26)18-13-19(28-22-18)15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3
• InChIKey: BTBSAHZDZMIXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(5-phenyl-3-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.285042
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0360155
• LogD (pH = 7.4): 2.0360155
• Log P: 2.0360155
• 摩尔折射率: 102.9855 cm^3
• 极化性: 40.057083 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4