4-[4-(1H-imidazol-1-ylmethyl)phenyl]-N,N-dimethylbenzamide

• ChemBase编号: 793856
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C(=O)(c1ccc(c2ccc(Cn3cncc3)cc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1ccc(cc1)Cn1cncc1)C
• InChI: InChI=1S/C19H19N3O/c1-21(2)19(23)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-22-12-11-20-14-22/h3-12,14H,13H2,1-2H3
• InChIKey: GASUTYDGNFAGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-1-ylmethyl)phenyl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[4-(imidazol-1-ylmethyl)phenyl]-N,N-dimethylbenzamide
• 别名: 4'-(1H-imidazol-1-ylmethyl)-N,N-dimethylbiphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2199793
• LogD (pH = 7.4): 2.6845784
• Log P: 2.7481427
• 摩尔折射率: 92.5301 cm^3
• 极化性: 35.99493 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.11
• LOG S: -3.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4