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

• ChemBase编号: 794253
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H21N3O5/c1-12(2)17(20(25)26-3)23-19(24)14-10-28-16(22-14)11-27-15-8-4-6-13-7-5-9-21-18(13)15/h4-10,12,17H,11H2,1-3H3,(H,23,24)/t17-/m0/s1
• InChIKey: DTTVPTWYHJCQGT-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.26672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2521389
• LogD (pH = 7.4): 2.2530468
• Log P: 2.2530637
• 摩尔折射率: 99.0378 cm^3
• 极化性: 39.711727 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: -4.25
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 6