N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 597333
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)Cn1ccnc1c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-23(18(15-26-2)17-10-6-7-11-21-17)19(25)14-24-13-12-22-20(24)16-8-4-3-5-9-16/h3-13,18H,14-15H2,1-2H3
• InChIKey: DWBQNDBIBREMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4001576
• LogD (pH = 7.4): 1.9560266
• Log P: 1.9748683
• 摩尔折射率: 109.4336 cm^3
• 极化性: 39.048916 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7