2-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

• ChemBase编号: 316244
• 分子式: C19H19N5OS2
• 平均质量: 397.51706
• 单一同位素质量: 397.10310225
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)c2sccc2)CCC1
• Canonical SMILES: C1CN(CCN(C1)c1nc2c(s1)cccc2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H19N5OS2/c1-2-6-15-14(5-1)20-19(27-15)24-9-4-8-23(10-11-24)13-17-21-18(22-25-17)16-7-3-12-26-16/h1-3,5-7,12H,4,8-11,13H2
• InChIKey: ZPKWKDXFNSJGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1670449
• LogD (pH = 7.4): 4.4494796
• Log P: 4.564542
• 摩尔折射率: 118.8028 cm^3
• 极化性: 42.25368 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.96
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4