N-[3-(1H-imidazol-1-yl)propyl]-2-methanesulfonyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 689980
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(CC(=O)N(Cc1cnccc1)CCCn1cncc1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)CS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-23(21,22)12-15(20)19(11-14-4-2-5-16-10-14)8-3-7-18-9-6-17-13-18/h2,4-6,9-10,13H,3,7-8,11-12H2,1H3
• InChIKey: NOPIAGRJRWYPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methanesulfonyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methanesulfonyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-(methylsulfonyl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.543304
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8578335
• LogD (pH = 7.4): -1.352635
• Log P: -1.3825932
• 摩尔折射率: 87.2458 cm^3
• 极化性: 34.154064 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -1.98
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 8