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

• ChemBase编号: 775591
• 分子式: C18H18F3N3OS
• 平均质量: 381.4152296
• 单一同位素质量: 381.11226787
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3OS/c1-12(15-7-4-8-26-15)24(2)11-17-22-16(23-25-17)10-13-5-3-6-14(9-13)18(19,20)21/h3-9,12H,10-11H2,1-2H3
• InChIKey: YICRYEHIHWNLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8941994
• LogD (pH = 7.4): 5.0538807
• Log P: 5.135877
• 摩尔折射率: 95.7851 cm^3
• 极化性: 35.031876 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.48
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6