methyl 4-[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate

• ChemBase编号: 829054
• 分子式: C15H16ClN3O5
• 平均质量: 353.75764
• 单一同位素质量: 353.07784831
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C15H16ClN3O5/c1-22-14(20)3-2-4-18-15(21)13-6-12(24-19-13)9-23-11-5-10(16)7-17-8-11/h5-8H,2-4,9H2,1H3,(H,18,21)
• InChIKey: VEXJPLXPUPNCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• IUPAC传统名: methyl 4-[(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• 别名: methyl 4-{[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 12.180341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8196894
• LogD (pH = 7.4): 0.8206655
• Log P: 0.82068443
• 摩尔折射率: 85.0124 cm^3
• 极化性: 32.439644 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: 1.76
• LOG S: -4.3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8