2-methyl-5-({3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole

• ChemBase编号: 663008
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: n1c(c(n(c1)CCCSc1sc(nn1)C)C1COCC1)c1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCCCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS2/c1-14-21-22-19(26-14)25-11-5-9-23-13-20-17(15-6-3-2-4-7-15)18(23)16-8-10-24-12-16/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: MSOSAYSNZQHPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-({3-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole
• 别名: 2-methyl-5-({3-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propyl}thio)-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.47812
• LogD (pH = 7.4): 2.9289842
• Log P: 2.9415364
• 摩尔折射率: 108.6762 cm^3
• 极化性: 42.127953 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7