1-methyl-2-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-1,3-benzodiazole

• ChemBase编号: 514657
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c2n(cnc2c2ccccc2)CC2CCOCC2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C23H24N4O/c1-26-20-10-6-5-9-19(20)25-23(26)22-21(18-7-3-2-4-8-18)24-16-27(22)15-17-11-13-28-14-12-17/h2-10,16-17H,11-15H2,1H3
• InChIKey: SJWLBZSYQOXWOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[3-(oxan-4-ylmethyl)-5-phenylimidazol-4-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[4-phenyl-1-(tetrahydro-2H-pyran-4-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): 3.9076219
• LogD (pH = 7.4): 3.9869034
• Log P: 3.98802
• 摩尔折射率: 120.7535 cm^3
• 极化性: 45.486134 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: 3.55
• LOG S: -4.95
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4