ethyl 5-[({3-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2-oxazol-5-yl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 516995
• 分子式: C22H22N2O7
• 平均质量: 426.41928
• 单一同位素质量: 426.14270105
• SMILES: c1(cc(no1)C(Cc1cc2c(OCO2)cc1)C)C(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1onc(c1)C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H22N2O7/c1-3-27-22(26)18-7-5-15(30-18)11-23-21(25)20-10-16(24-31-20)13(2)8-14-4-6-17-19(9-14)29-12-28-17/h4-7,9-10,13H,3,8,11-12H2,1-2H3,(H,23,25)
• InChIKey: WCRLJECIPITTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.211289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9736116
• LogD (pH = 7.4): 2.9735534
• Log P: 2.9736128
• 摩尔折射率: 109.2633 cm^3
• 极化性: 41.285683 Å^3
• 极化表面积: 113.03 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: 8
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.68
• 极化表面积: 113.03 Å^2
• 可自由旋转的化学键: 7