2-(4-methoxy-3-methylphenyl)-1-(pyrrolidin-3-ylmethyl)-1H-imidazole

• ChemBase编号: 599145
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(n(ccn1)CC1CNCC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nccn1CC1CNCC1
• InChI: InChI=1S/C16H21N3O/c1-12-9-14(3-4-15(12)20-2)16-18-7-8-19(16)11-13-5-6-17-10-13/h3-4,7-9,13,17H,5-6,10-11H2,1-2H3
• InChIKey: XIADXQRRNJZBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-1-(pyrrolidin-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-1-(pyrrolidin-3-ylmethyl)imidazole
• 别名: 2-(4-methoxy-3-methylphenyl)-1-(pyrrolidin-3-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7097769
• LogD (pH = 7.4): -1.0135432
• Log P: 2.1603193
• 摩尔折射率: 90.7901 cm^3
• 极化性: 31.626627 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 2.17
• LOG S: -2.02
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4