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

• ChemBase编号: 733316
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)Cc1c(nns1)C
• Canonical SMILES: Cc1nnsc1Cn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4OS/c1-16-20(27-24-23-16)12-25-15-22-21(18-10-6-3-7-11-18)19(25)14-26-13-17-8-4-2-5-9-17/h2-11,15H,12-14H2,1H3
• InChIKey: OJQDMOGYYNOFJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.036575
• LogD (pH = 7.4): 4.2060175
• Log P: 4.208799
• 摩尔折射率: 108.0171 cm^3
• 极化性: 42.094822 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: 4.97
• LOG S: -6.19
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7