1-({4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)-1H-imidazole

• ChemBase编号: 456111
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: O1c2c(CC(C1)Cc1ccc(Cn3cncc3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C21H22N2O2/c1-24-20-4-2-3-19-12-18(14-25-21(19)20)11-16-5-7-17(8-6-16)13-23-10-9-22-15-23/h2-10,15,18H,11-14H2,1H3
• InChIKey: SRKLFMDTKPQGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)-1H-imidazole
• IUPAC传统名: 1-({4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)imidazole
• 别名: 1-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3872216
• LogD (pH = 7.4): 3.8518207
• Log P: 3.915385
• 摩尔折射率: 98.5267 cm^3
• 极化性: 37.77438 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.92
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5