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

• ChemBase编号: 546721
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H19N3O5/c1-25-17(23)8-4-10-21-19(24)15-11-14(27-22-15)12-26-16-7-2-5-13-6-3-9-20-18(13)16/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,21,24)
• InChIKey: COAHHECPNBBGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.591035
• LogD (pH = 7.4): 1.5919487
• Log P: 1.5919669
• 摩尔折射率: 96.2858 cm^3
• 极化性: 37.880417 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.99
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8