2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(oxan-3-ylmethyl)-1H-imidazole

• ChemBase编号: 406157
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c2c(cc3c(c2)OCO3)OC)n(ccn1)CC1COCCC1
• Canonical SMILES: COc1cc2OCOc2cc1c1nccn1CC1CCCOC1
• InChI: InChI=1S/C17H20N2O4/c1-20-14-8-16-15(22-11-23-16)7-13(14)17-18-4-5-19(17)9-12-3-2-6-21-10-12/h4-5,7-8,12H,2-3,6,9-11H2,1H3
• InChIKey: FWVHSJMIZWVJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(oxan-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1-(oxan-3-ylmethyl)imidazole
• 别名: 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-(tetrahydro-2H-pyran-3-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5981529
• LogD (pH = 7.4): 2.0211494
• Log P: 2.0321279
• 摩尔折射率: 94.4359 cm^3
• 极化性: 33.335255 Å^3
• 极化表面积: 54.74 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.4
• 极化表面积: 54.74 Å^2
• 可自由旋转的化学键: 4