methyl 3-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 767141
• 分子式: C24H22F3N3O5
• 平均质量: 489.4437896
• 单一同位素质量: 489.15115548
• SMILES: c1(noc(c1)CCC)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cc(NC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC
• InChI: InChI=1S/C24H22F3N3O5/c1-3-5-19-12-20(30-35-19)22(32)28-13-14-8-16(23(33)34-2)11-18(9-14)29-21(31)15-6-4-7-17(10-15)24(25,26)27/h4,6-12H,3,5,13H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: DBSLZYNRIQORNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-({[(5-propyl-3-isoxazolyl)carbonyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.027335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6622934
• LogD (pH = 7.4): 4.6622844
• Log P: 4.6622934
• 摩尔折射率: 123.5229 cm^3
• 极化性: 44.286587 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.85
• LOG S: -7.98
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6