methyl (2S)-3-methyl-2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)butanoate

• ChemBase编号: 503844
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H21N3O5/c1-12(2)18(20(25)26-3)23-19(24)16-10-28-17(22-16)11-27-14-6-7-15-13(9-14)5-4-8-21-15/h4-10,12,18H,11H2,1-3H3,(H,23,24)/t18-/m0/s1
• InChIKey: VYPDMVUKOJGQBV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)butanoate
• 别名: methyl N-({2-[(6-quinolinyloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.266724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2009718
• LogD (pH = 7.4): 2.252358
• Log P: 2.2530637
• 摩尔折射率: 99.0378 cm^3
• 极化性: 39.70537 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: 3.04
• LOG S: -4.46
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 6