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

• ChemBase编号: 634823
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O4/c1-17(28)18-5-4-7-20(13-18)30-16-21-14-22(25-31-21)23(29)27-11-9-26(10-12-27)15-19-6-2-3-8-24-19/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: QSFIGALNKWXSSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3076376
• LogD (pH = 7.4): 1.4984071
• Log P: 1.5014766
• 摩尔折射率: 115.3395 cm^3
• 极化性: 43.71962 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.46
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7