2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 354783
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2c(s1)CCCC2)c1n(Cc2nc(on2)CC)ccn1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H17N5OS/c1-2-13-18-12(19-21-13)9-20-8-7-16-14(20)15-17-10-5-3-4-6-11(10)22-15/h7-8H,2-6,9H2,1H3
• InChIKey: LVSJQVGVLXHCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3886905
• LogD (pH = 7.4): 3.4287674
• Log P: 3.4293067
• 摩尔折射率: 104.9884 cm^3
• 极化性: 31.14167 Å^3
• 极化表面积: 69.63 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: 4.39
• LOG S: -5.25
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4