N-[(5-methylthiophen-2-yl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 582189
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CC=C)c[nH]c(=O)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(=O)[nH]c1)Cc1ccc(s1)C
• InChI: InChI=1S/C15H16N2O2S/c1-3-8-17(10-13-6-4-11(2)20-13)15(19)12-5-7-14(18)16-9-12/h3-7,9H,1,8,10H2,2H3,(H,16,18)
• InChIKey: VGTWKGBAQMONIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• 别名: N-allyl-N-[(5-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.586982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1067865
• LogD (pH = 7.4): 2.1065404
• Log P: 2.1067903
• 摩尔折射率: 81.3816 cm^3
• 极化性: 30.129255 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.58
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5