4-(1H-imidazol-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 357906
• 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)c1ccc(n2cncc2)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)n1cncc1)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O2/c1-22(18(13-25-2)17-5-3-4-10-21-17)19(24)15-6-8-16(9-7-15)23-12-11-20-14-23/h3-12,14,18H,13H2,1-2H3
• InChIKey: NLQUEGUDYHHHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• 别名: 4-(1H-imidazol-1-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2999722
• LogD (pH = 7.4): 1.7549495
• Log P: 1.7876561
• 摩尔折射率: 105.6005 cm^3
• 极化性: 36.99494 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.61
• LOG S: -0.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6