ethyl 2-(4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate

• ChemBase编号: 486540
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H23N3O6/c1-2-29-20(26)11-16-13-28-10-9-25(16)22(27)18-12-17(31-24-18)14-30-19-7-3-5-15-6-4-8-23-21(15)19/h3-8,12,16H,2,9-11,13-14H2,1H3
• InChIKey: LEELVQGPJMTBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carbonyl}morpholin-3-yl)acetate
• 别名: ethyl [4-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-3-morpholinyl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7241246
• LogD (pH = 7.4): 1.7250445
• Log P: 1.7250563
• 摩尔折射率: 109.9208 cm^3
• 极化性: 43.384953 Å^3
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.43
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 6