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

• ChemBase编号: 755394
• 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)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C18H17N3O5/c1-11(18(23)24-2)20-17(22)13-9-26-15(21-13)10-25-14-7-3-5-12-6-4-8-19-16(12)14/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m1/s1
• InChIKey: ZNXQVFFYXCLBOC-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.272901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3646437
• LogD (pH = 7.4): 1.3655516
• Log P: 1.3655684
• 摩尔折射率: 90.0422 cm^3
• 极化性: 36.041576 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.11
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 6