ethyl 5-{[(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 467182
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C1(ON=C(C1)Cc1ccccc1)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C19H20N2O5/c1-2-24-19(23)16-9-8-15(25-16)12-20-18(22)17-11-14(21-26-17)10-13-6-4-3-5-7-13/h3-9,17H,2,10-12H2,1H3,(H,20,22)
• InChIKey: PQAKNZPZYMIMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 12.450404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4369159
• LogD (pH = 7.4): 2.4380627
• Log P: 2.4380808
• 摩尔折射率: 93.5647 cm^3
• 极化性: 36.052185 Å^3
• 极化表面积: 90.13 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: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.25
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6