3-methyl-5-{1-[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 607684
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(c2n(C(c3nc(no3)C)C)ccn2)c(sc2c1cccc2)C
• Canonical SMILES: Cc1noc(n1)C(n1ccnc1c1c(C)sc2c1cccc2)C
• InChI: InChI=1S/C17H16N4OS/c1-10(17-19-12(3)20-22-17)21-9-8-18-16(21)15-11(2)23-14-7-5-4-6-13(14)15/h4-10H,1-3H3
• InChIKey: PNDUCEGAMBLZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-{1-[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-methyl-5-{1-[2-(2-methyl-1-benzothien-3-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9504132
• LogD (pH = 7.4): 4.3754616
• Log P: 4.3860664
• 摩尔折射率: 101.0815 cm^3
• 极化性: 35.404747 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.12
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3