1-[4-({3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 530467
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-15(24)16-3-5-17(6-4-16)27-14-18-13-19(21-28-18)20(25)23-9-7-22(8-10-23)11-12-26-2/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: HKNDVQBNJNRQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12314519
• LogD (pH = 7.4): 0.8206858
• Log P: 0.8662285
• 摩尔折射率: 104.4495 cm^3
• 极化性: 39.434875 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.26
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7