{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 480253
• 分子式: C21H18ClF3N2O3
• 平均质量: 438.8274296
• 单一同位素质量: 438.09580479
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(C(F)(F)F)cc1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H18ClF3N2O3/c1-12-17(10-27(2)9-13-3-5-14(6-4-13)21(23,24)25)26-20(30-12)15-7-18-19(8-16(15)22)29-11-28-18/h3-8H,9-11H2,1-2H3
• InChIKey: CYDSHMOAZYNRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2988389
• LogD (pH = 7.4): 4.7830353
• Log P: 4.991937
• 摩尔折射率: 116.1972 cm^3
• 极化性: 40.43886 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.46
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5