2-methanesulfonyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 848675
• 分子式: C15H18N2O3S2
• 平均质量: 338.44502
• 单一同位素质量: 338.07588445
• SMILES: S(=O)(=O)(CC(=O)N(Cc1c(ccs1)C)Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1sccc1C)Cc1ccccn1)CS(=O)(=O)C
• InChI: InChI=1S/C15H18N2O3S2/c1-12-6-8-21-14(12)10-17(15(18)11-22(2,19)20)9-13-5-3-4-7-16-13/h3-8H,9-11H2,1-2H3
• InChIKey: YSIRDLZRBRZTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-methanesulfonyl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(methylsulfonyl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.512157
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9949441
• LogD (pH = 7.4): 0.9805413
• Log P: 1.0130372
• 摩尔折射率: 86.4614 cm^3
• 极化性: 34.067116 Å^3
• 极化表面积: 67.34 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: 0.44
• LOG S: -1.79
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 6