2-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 367890
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2nc3c(n2C)cccc3)n(cnc1c1ccccc1)[C@@H]1[C@H](COC1)OC
• Canonical SMILES: CO[C@H]1COC[C@@H]1n1cnc(c1c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-17-11-7-6-10-16(17)24-22(25)21-20(15-8-4-3-5-9-15)23-14-26(21)18-12-28-13-19(18)27-2/h3-11,14,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: ZAWDYVOWQVVLJC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-[(3S,4R)-4-methoxyoxolan-3-yl]-5-phenylimidazol-4-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3465116
• LogD (pH = 7.4): 3.4192755
• Log P: 3.4202914
• 摩尔折射率: 116.9184 cm^3
• 极化性: 44.282276 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 4