methyl 4-(5-methyl-4-{[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]methyl}-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 701813
• 分子式: C22H21F3N2O3
• 平均质量: 418.4089496
• 单一同位素质量: 418.1504272
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H21F3N2O3/c1-14-19(13-27(2)12-15-4-10-18(11-5-15)22(23,24)25)26-20(30-14)16-6-8-17(9-7-16)21(28)29-3/h4-11H,12-13H2,1-3H3
• InChIKey: ILMXVHLSLNGYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-methyl-4-{[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]methyl}-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-methyl-4-{[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]methyl}-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-[5-methyl-4-({methyl[4-(trifluoromethyl)benzyl]amino}methyl)-1,3-oxazol-2-yl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0680585
• LogD (pH = 7.4): 4.556458
• Log P: 4.768136
• 摩尔折射率: 117.6508 cm^3
• 极化性: 40.41536 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6