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

• ChemBase编号: 720273
• 分子式: C18H16N4OS2
• 平均质量: 368.47584
• 单一同位素质量: 368.07655315
• SMILES: c1(c(ncn1CCSc1sc(nn1)C)c1ccccc1)c1occc1
• Canonical SMILES: Cc1nnc(s1)SCCn1cnc(c1c1ccco1)c1ccccc1
• InChI: InChI=1S/C18H16N4OS2/c1-13-20-21-18(25-13)24-11-9-22-12-19-16(14-6-3-2-4-7-14)17(22)15-8-5-10-23-15/h2-8,10,12H,9,11H2,1H3
• InChIKey: SAYMSLQMDNJQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4425292
• LogD (pH = 7.4): 3.4909527
• Log P: 3.491614
• 摩尔折射率: 102.3746 cm^3
• 极化性: 40.863586 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.67
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6