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

• ChemBase编号: 520669
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(C(=O)N2C(c3n(ccn3)C)CCCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C23H23N5O3/c1-27-13-11-25-22(27)19-8-2-3-12-28(19)23(29)18-14-17(31-26-18)15-30-20-9-4-6-16-7-5-10-24-21(16)20/h4-7,9-11,13-14,19H,2-3,8,12,15H2,1H3
• InChIKey: HBJPENHMLHBIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 8-({3-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 8-[(3-{[2-(1-methyl-1H-imidazol-2-yl)-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): 2.1233041
• LogD (pH = 7.4): 2.6163526
• Log P: 2.6312597
• 摩尔折射率: 114.5528 cm^3
• 极化性: 44.528057 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.01
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5