2-(5-methylfuran-2-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 525328
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(c2oc(cc2)C)n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1ccc(o1)C
• InChI: InChI=1S/C15H21N3O/c1-12-5-6-14(19-12)15-16-8-11-18(15)10-7-13-4-3-9-17(13)2/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3
• InChIKey: DSYONZZXIQDFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylfuran-2-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(5-methylfuran-2-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazole
• 别名: 2-(5-methyl-2-furyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6056762
• LogD (pH = 7.4): -0.5771476
• Log P: 1.9071989
• 摩尔折射率: 86.6474 cm^3
• 极化性: 29.659893 Å^3
• 极化表面积: 34.2 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: 1.55
• LOG S: -1.41
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4