5-{[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 856138
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(n(Cc2nc(no2)Cc2sccc2)ccn1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1nccn1Cc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H16N4O3S/c1-12-7-15-16(25-11-24-15)9-14(12)19-20-4-5-23(19)10-18-21-17(22-26-18)8-13-3-2-6-27-13/h2-7,9H,8,10-11H2,1H3
• InChIKey: GASRBJSFIAFPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-{[2-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-3-(2-thienylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.642353
• LogD (pH = 7.4): 4.213579
• Log P: 4.232987
• 摩尔折射率: 110.6111 cm^3
• 极化性: 38.14708 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5