methyl 4-(methylsulfanyl)-2-({5-[(quinolin-8-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate

• ChemBase编号: 522992
• 分子式: C20H21N3O5S
• 平均质量: 415.46284
• 单一同位素质量: 415.12019179
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H21N3O5S/c1-26-20(25)15(8-10-29-2)22-19(24)16-11-14(28-23-16)12-27-17-7-3-5-13-6-4-9-21-18(13)17/h3-7,9,11,15H,8,10,12H2,1-2H3,(H,22,24)
• InChIKey: CVARDCISQLCUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(methylsulfanyl)-2-({5-[(quinolin-8-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl 4-(methylsulfanyl)-2-({5-[(quinolin-8-yloxy)methyl]-1,2-oxazol-3-yl}formamido)butanoate
• 别名: methyl N-({5-[(8-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)methioninate

理论计算性质

JChem

• Acid pKa: 12.24355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2855537
• LogD (pH = 7.4): 2.2864683
• Log P: 2.2864854
• 摩尔折射率: 108.414 cm^3
• 极化性: 42.780663 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.72
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8