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

• ChemBase编号: 428083
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2C(COC)CCCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C21H23N3O4/c1-26-13-16-8-2-3-11-24(16)21(25)18-12-17(28-23-18)14-27-19-9-4-6-15-7-5-10-22-20(15)19/h4-7,9-10,12,16H,2-3,8,11,13-14H2,1H3
• InChIKey: KQZUGWGKJJPFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[2-(methoxymethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC传统名: 8-({3-[2-(methoxymethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• 别名: 8-[(3-{[2-(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): 2.5283175
• LogD (pH = 7.4): 2.5292375
• Log P: 2.5292492
• 摩尔折射率: 103.7301 cm^3
• 极化性: 40.736946 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: 2.42
• LOG S: -3.68
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5