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

• ChemBase编号: 614664
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C26H25N3O4/c30-26(29-14-6-11-21(16-29)31-17-19-7-2-1-3-8-19)23-15-22(33-28-23)18-32-24-12-4-9-20-10-5-13-27-25(20)24/h1-5,7-10,12-13,15,21H,6,11,14,16-18H2
• InChIKey: ZVDJPFJKRVZLGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.808222
• LogD (pH = 7.4): 3.809142
• Log P: 3.8091538
• 摩尔折射率: 123.7417 cm^3
• 极化性: 48.48 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.84
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7