methyl 3-{[(5-ethyl-1,2-oxazol-3-yl)formamido]methyl}-5-(4-fluorobenzamido)benzoate

• ChemBase编号: 371813
• 分子式: C22H20FN3O5
• 平均质量: 425.4097032
• 单一同位素质量: 425.13869898
• SMILES: c1(noc(c1)CC)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2ccc(cc2)F)c1
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3O5/c1-3-18-11-19(26-31-18)21(28)24-12-13-8-15(22(29)30-2)10-17(9-13)25-20(27)14-4-6-16(23)7-5-14/h4-11H,3,12H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: GACSBKULCWVCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(5-ethyl-1,2-oxazol-3-yl)formamido]methyl}-5-(4-fluorobenzamido)benzoate
• IUPAC传统名: methyl 3-{[(5-ethyl-1,2-oxazol-3-yl)formamido]methyl}-5-(4-fluorobenzamido)benzoate
• 别名: methyl 3-({[(5-ethyl-3-isoxazolyl)carbonyl]amino}methyl)-5-[(4-fluorobenzoyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 11.961793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4825783
• LogD (pH = 7.4): 3.4825675
• Log P: 3.4825785
• 摩尔折射率: 113.1646 cm^3
• 极化性: 41.00043 Å^3
• 极化表面积: 110.53 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: 2
• Log P: 3.54
• LOG S: -6.5
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6