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

• ChemBase编号: 521344
• 分子式: C16H15F3N4OS
• 平均质量: 368.3767096
• 单一同位素质量: 368.09186678
• SMILES: n1c(noc1CN(Cc1nc(sc1)C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4OS/c1-10-20-13(9-25-10)7-23(2)8-14-21-15(22-24-14)11-3-5-12(6-4-11)16(17,18)19/h3-6,9H,7-8H2,1-2H3
• InChIKey: OTGOUOQZALPVSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5750787
• LogD (pH = 7.4): 3.7990434
• Log P: 3.8027968
• 摩尔折射率: 99.6681 cm^3
• 极化性: 33.03778 Å^3
• 极化表面积: 55.05 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: 2.93
• LOG S: -3.69
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5