2-(2,2-dimethyloxan-4-yl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 787547
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1c(CN2CCCC2)cccc1
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1c1ccccc1CN1CCCC1
• InChI: InChI=1S/C21H29N3O/c1-21(2)15-17(9-14-25-21)20-22-10-13-24(20)19-8-4-3-7-18(19)16-23-11-5-6-12-23/h3-4,7-8,10,13,17H,5-6,9,11-12,14-16H2,1-2H3
• InChIKey: IJMNYLWZMJDGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]imidazole
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5672416
• LogD (pH = 7.4): 1.3849089
• Log P: 3.3248267
• 摩尔折射率: 112.3385 cm^3
• 极化性: 40.22131 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.57
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4