5-{[3-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline

• ChemBase编号: 428470
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C25H24N4O3/c1-28-12-13-29(16-23(28)18-6-3-2-4-7-18)25(30)22-14-20(32-27-22)17-31-24-9-5-8-19-15-26-11-10-21(19)24/h2-11,14-15,23H,12-13,16-17H2,1H3
• InChIKey: NCNKAZXPJFBFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• IUPAC传统名: 5-{[3-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• 别名: 5-({3-[(4-methyl-3-phenyl-1-piperazinyl)carbonyl]-5-isoxazolyl}methoxy)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7118545
• LogD (pH = 7.4): 2.8431637
• Log P: 2.911601
• 摩尔折射率: 121.5793 cm^3
• 极化性: 47.46991 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 3.13
• LOG S: -3.83
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5