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

• ChemBase编号: 579443
• 分子式: C21H23F3N4OS
• 平均质量: 436.4937296
• 单一同位素质量: 436.15446704
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCN(CC1)Cc1cccs1)(F)F
• InChI: InChI=1S/C21H23F3N4OS/c22-21(23,24)17-5-1-4-16(12-17)13-19-25-20(29-26-19)15-28-8-3-7-27(9-10-28)14-18-6-2-11-30-18/h1-2,4-6,11-12H,3,7-10,13-15H2
• InChIKey: NGQJSKCQEBGWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-ylmethyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-(thiophen-2-ylmethyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane
• 别名: 1-(2-thienylmethyl)-4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7286371
• LogD (pH = 7.4): 3.5121272
• Log P: 4.62578
• 摩尔折射率: 112.2818 cm^3
• 极化性: 41.31743 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.63
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6