1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 641005
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: C1COc2c(OC1)ccc(c2)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-2-5-18(6-3-1)22-23(19-9-12-26-15-19)25(16-24-22)14-17-7-8-20-21(13-17)28-11-4-10-27-20/h1-3,5-8,13,16,19H,4,9-12,14-15H2
• InChIKey: NYUSLBRXTUSORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.826358
• LogD (pH = 7.4): 3.2590497
• Log P: 3.2706213
• 摩尔折射率: 108.1039 cm^3
• 极化性: 42.855087 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.8
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4