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

• ChemBase编号: 629714
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H26N4O3/c28-23(27-12-10-26(11-13-27)18-5-1-2-6-18)21-14-19(30-25-21)16-29-22-7-3-4-17-15-24-9-8-20(17)22/h3-4,7-9,14-15,18H,1-2,5-6,10-13,16H2
• InChIKey: HQYXQLDTYCWNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• IUPAC传统名: 5-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• 别名: 5-({3-[(4-cyclopentyl-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): 0.4417216
• LogD (pH = 7.4): 2.123369
• Log P: 2.4820628
• 摩尔折射率: 113.7097 cm^3
• 极化性: 44.513042 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: 2.83
• LOG S: -3.44
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5