1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(2,3-dimethoxyphenyl)-1H-imidazole

• ChemBase编号: 369330
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2c(c(OC)ccc2)OC)n(CC2c3c(CCO2)cccc3)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-24-18-9-5-8-17(20(18)25-2)21-22-11-12-23(21)14-19-16-7-4-3-6-15(16)10-13-26-19/h3-9,11-12,19H,10,13-14H2,1-2H3
• InChIKey: AYWBXYPWPFIBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(2,3-dimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(2,3-dimethoxyphenyl)imidazole
• 别名: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(2,3-dimethoxyphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.158378
• LogD (pH = 7.4): 3.5552738
• Log P: 3.5650327
• 摩尔折射率: 110.5734 cm^3
• 极化性: 39.209538 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.48
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5