5-acetyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 816543
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C16H18N2O2S/c1-4-12-5-6-13(17-9-12)10-18(3)16(20)15-8-7-14(21-15)11(2)19/h5-9H,4,10H2,1-3H3
• InChIKey: XXPKFCUTCSSOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylthiophene-2-carboxamide
• 别名: 5-acetyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686189
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3716378
• LogD (pH = 7.4): 2.4198163
• Log P: 2.4204693
• 摩尔折射率: 83.5823 cm^3
• 极化性: 31.576778 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.52
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5