3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 563570
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C(=O)(N1CCN(C(=O)CCc2cc(no2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H21N3O5/c1-25-14-4-2-3-13(11-14)18(24)21-9-7-20(8-10-21)17(23)6-5-15-12-16(22)19-26-15/h2-4,11-12H,5-10H2,1H3,(H,19,22)
• InChIKey: LNRQTHQIJMXKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
• 别名: 5-{3-[4-(3-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7607472
• LogD (pH = 7.4): -0.44977462
• Log P: 0.88602066
• 摩尔折射率: 94.8051 cm^3
• 极化性: 35.329807 Å^3
• 极化表面积: 96.11 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5