methyl 3-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate

• ChemBase编号: 770631
• 分子式: C18H17N3O5
• 平均质量: 355.34468
• 单一同位素质量: 355.11682066
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H17N3O5/c1-24-16(22)7-9-20-18(23)13-10-26-15(21-13)11-25-14-6-2-4-12-5-3-8-19-17(12)14/h2-6,8,10H,7,9,11H2,1H3,(H,20,23)
• InChIKey: LIJNEXWIWLVWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanoate
• 别名: methyl N-({2-[(8-quinolinyloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 12.211068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0328922
• LogD (pH = 7.4): 1.0337993
• Log P: 1.0338169
• 摩尔折射率: 90.2477 cm^3
• 极化性: 36.041637 Å^3
• 极化表面积: 103.55 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: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.86
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7