1-({4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)-1H-imidazole

• ChemBase编号: 656917
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ccc(Cn2cncc2)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C21H22N2O2/c1-24-20-7-6-19-11-18(14-25-21(19)12-20)10-16-2-4-17(5-3-16)13-23-9-8-22-15-23/h2-9,12,15,18H,10-11,13-14H2,1H3
• InChIKey: OAULZINKFKFQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)-1H-imidazole
• IUPAC传统名: 1-({4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}methyl)imidazole
• 别名: 1-{4-[(7-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: 37.772182 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: 3.82
• LOG S: -4.9
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5