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

• ChemBase编号: 594579
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H22N4O3/c1-14-12-24(9-8-23(14)2)20(25)18-10-16(27-22-18)13-26-19-5-3-4-15-11-21-7-6-17(15)19/h3-7,10-11,14H,8-9,12-13H2,1-2H3
• InChIKey: LQXZLCMQJSRSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• IUPAC传统名: 5-{[3-(3,4-dimethylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}isoquinoline
• 别名: 5-({3-[(3,4-dimethyl-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): 0.19356398
• LogD (pH = 7.4): 1.4482068
• Log P: 1.5439359
• 摩尔折射率: 101.7153 cm^3
• 极化性: 39.717438 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.24
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4