2-(1H-imidazol-2-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 377858
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: COCC(N(C(=O)c1ccccc1c1[nH]ccn1)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-23(17(13-25-2)16-9-5-6-10-20-16)19(24)15-8-4-3-7-14(15)18-21-11-12-22-18/h3-12,17H,13H2,1-2H3,(H,21,22)
• InChIKey: BLRDLIPGPWPNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• 别名: 2-(1H-imidazol-2-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.35407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3529508
• LogD (pH = 7.4): 1.911704
• Log P: 1.9307919
• 摩尔折射率: 105.7085 cm^3
• 极化性: 36.993076 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.63
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6