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

• ChemBase编号: 510628
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC1c2c(CCO1)cccc2)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)CC1OCCc2c1cccc2
• InChI: InChI=1S/C23H22N4O/c1-16-21(25-14-24-16)23-22(18-8-3-2-4-9-18)26-15-27(23)13-20-19-10-6-5-7-17(19)11-12-28-20/h2-10,14-15,20H,11-13H2,1H3,(H,24,25)
• InChIKey: OZZAKRZLIDMAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.039208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7740226
• LogD (pH = 7.4): 3.3711693
• Log P: 3.3888085
• 摩尔折射率: 109.7471 cm^3
• 极化性: 44.455074 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4