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

• ChemBase编号: 758875
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(n(ccn1)CC1OCCCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nccn1CC1CCCCO1
• InChI: InChI=1S/C17H22N2O3/c1-20-15-7-6-13(11-16(15)21-2)17-18-8-9-19(17)12-14-5-3-4-10-22-14/h6-9,11,14H,3-5,10,12H2,1-2H3
• InChIKey: XREOPJHJRBFQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-(oxan-2-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-(oxan-2-ylmethyl)imidazole
• 别名: 2-(3,4-dimethoxyphenyl)-1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0583086
• LogD (pH = 7.4): 2.6298783
• Log P: 2.6510372
• 摩尔折射率: 94.7932 cm^3
• 极化性: 33.37186 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: 2.31
• LOG S: -3.38
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5