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

• ChemBase编号: 860495
• 分子式: C18H17F3N2OS
• 平均质量: 366.4005896
• 单一同位素质量: 366.10136883
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(C(F)(F)F)ccc1)C)c1cscc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cscc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2OS/c1-12-16(22-17(24-12)14-6-7-25-11-14)10-23(2)9-13-4-3-5-15(8-13)18(19,20)21/h3-8,11H,9-10H2,1-2H3
• InChIKey: LLLVPZZHUKZTSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9006517
• LogD (pH = 7.4): 4.3547716
• Log P: 4.545101
• 摩尔折射率: 102.7313 cm^3
• 极化性: 34.677334 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.82
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5