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

• ChemBase编号: 654351
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2CC(COC)CCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C21H23N3O4/c1-26-13-15-5-4-10-24(12-15)21(25)18-11-17(28-23-18)14-27-19-8-2-6-16-7-3-9-22-20(16)19/h2-3,6-9,11,15H,4-5,10,12-14H2,1H3
• InChIKey: CMGIDNKSIJWECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[3-(methoxymethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 8-({3-[3-(methoxymethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 8-[(3-{[3-(methoxymethyl)-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): 2.1285033
• LogD (pH = 7.4): 2.1294234
• Log P: 2.129435
• 摩尔折射率: 104.0691 cm^3
• 极化性: 40.736954 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -4.23
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5