1-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethyloxan-4-yl)-1H-imidazole

• ChemBase编号: 451034
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O/c1-19(2)13-16(7-10-22-19)18-20-8-9-21(18)17-11-14-5-3-4-6-15(14)12-17/h3-6,8-9,16-17H,7,10-13H2,1-2H3
• InChIKey: PBBXFJJCFGRQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethyloxan-4-yl)-1H-imidazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethyloxan-4-yl)imidazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4899619
• LogD (pH = 7.4): 3.3080864
• Log P: 3.432464
• 摩尔折射率: 88.5053 cm^3
• 极化性: 34.076103 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.25
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2