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

• ChemBase编号: 338128
• 分子式: C24H26N4O5
• 平均质量: 450.48704
• 单一同位素质量: 450.19031995
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N1CCN(CC1)Cc1cccnc1)C(=O)C
• InChI: InChI=1S/C24H26N4O5/c1-17(29)19-5-6-22(23(12-19)31-2)32-16-20-13-21(26-33-20)24(30)28-10-8-27(9-11-28)15-18-4-3-7-25-14-18/h3-7,12-14H,8-11,15-16H2,1-2H3
• InChIKey: MUCCTFKRRJSMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6575632
• LogD (pH = 7.4): 1.2460928
• Log P: 1.2623335
• 摩尔折射率: 122.3249 cm^3
• 极化性: 46.256603 Å^3
• 极化表面积: 98.0 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: 8
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.09
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 7