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

• ChemBase编号: 449824
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@H]2OCCC2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1n(cnc1c1ccccc1)C[C@@H]1CCCO1
• InChI: InChI=1S/C22H22N4O/c1-25-19-12-6-5-11-18(19)24-22(25)21-20(16-8-3-2-4-9-16)23-15-26(21)14-17-10-7-13-27-17/h2-6,8-9,11-12,15,17H,7,10,13-14H2,1H3/t17-/m0/s1
• InChIKey: OEVCJFAYOCSYBX-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9063044
• LogD (pH = 7.4): 3.9837344
• Log P: 3.9848223
• 摩尔折射率: 115.7147 cm^3
• 极化性: 43.63903 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 3.54
• LOG S: -4.84
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4