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

• ChemBase编号: 647462
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(c2nc3c(s2)CCCC3)n(cnc1c1ccccc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)Cn1cnc(c1c1nc2c(s1)CCCC2)c1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-13-23-24-17(26-13)11-25-12-21-18(14-7-3-2-4-8-14)19(25)20-22-15-9-5-6-10-16(15)27-20/h2-4,7-8,12H,5-6,9-11H2,1H3
• InChIKey: CMQPQYQLHFZOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-phenylimidazol-4-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-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): 3.0467145
• LogD (pH = 7.4): 3.0754638
• Log P: 3.0758452
• 摩尔折射率: 115.1636 cm^3
• 极化性: 40.844265 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: 2.34
• LOG S: -3.95
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4