methyl (2S)-3-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase编号: 419438
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(noc(c1)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)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H21N3O5/c1-12(2)18(20(25)26-3)22-19(24)17-10-15(28-23-17)11-27-14-6-7-16-13(9-14)5-4-8-21-16/h4-10,12,18H,11H2,1-3H3,(H,22,24)/t18-/m0/s1
• InChIKey: ZSSGEMFQCXDLFM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• 别名: methyl N-({5-[(6-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.241211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4701746
• LogD (pH = 7.4): 2.5218422
• Log P: 2.5225523
• 摩尔折射率: 100.3209 cm^3
• 极化性: 39.709633 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: 3.06
• LOG S: -4.92
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 6