1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 775530
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(n(cnc1c1ccccc1)CC1c2c(CCO1)cccc2)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CC1OCCc2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-2-7-17(8-3-1)20-21(22-23-11-12-24-22)26(15-25-20)14-19-18-9-5-4-6-16(18)10-13-27-19/h1-9,11-12,15,19H,10,13-14H2,(H,23,24)
• InChIKey: JXBBHVIFDRQVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(1H-imidazol-2-yl)-4-phenylimidazole
• 别名: 3'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.022616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3428419
• LogD (pH = 7.4): 3.7070925
• Log P: 3.714982
• 摩尔折射率: 115.2435 cm^3
• 极化性: 41.990627 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4