2-(dimethylamino)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 638850
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(C(=O)NCc2n(ccn2)C)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)NCc1nccn1C
• InChI: InChI=1S/C14H18N4O/c1-17(2)12-7-5-4-6-11(12)14(19)16-10-13-15-8-9-18(13)3/h4-9H,10H2,1-3H3,(H,16,19)
• InChIKey: ZYRGUHHAMJPVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 2-(dimethylamino)-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.241826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50624686
• LogD (pH = 7.4): 1.0405486
• Log P: 1.0584517
• 摩尔折射率: 76.2528 cm^3
• 极化性: 27.992712 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4