8-{[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}quinoline

• ChemBase编号: 530845
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(C(=O)N2CC(CC2)C2CCCCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C24H27N3O3/c28-24(27-13-11-19(15-27)17-6-2-1-3-7-17)21-14-20(30-26-21)16-29-22-10-4-8-18-9-5-12-25-23(18)22/h4-5,8-10,12,14,17,19H,1-3,6-7,11,13,15-16H2
• InChIKey: JLXSHTPTJFPLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}quinoline
• IUPAC传统名: 8-{[3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methoxy}quinoline
• 别名: 8-({3-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-5-isoxazolyl}methoxy)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.037498
• LogD (pH = 7.4): 4.038418
• Log P: 4.0384297
• 摩尔折射率: 114.0374 cm^3
• 极化性: 44.83495 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -6.16
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5