N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 352222
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: n1c(scc1CN(C(=O)Cn1c(=O)cccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cn1ccccc1=O
• InChI: InChI=1S/C16H15N3O2S2/c1-18(15(21)10-19-7-3-2-6-14(19)20)9-12-11-23-16(17-12)13-5-4-8-22-13/h2-8,11H,9-10H2,1H3
• InChIKey: GQPXJQWHJCDXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxopyridin-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1(2H)-pyridinyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.266104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6255608
• LogD (pH = 7.4): 1.6255865
• Log P: 1.6255869
• 摩尔折射率: 101.9325 cm^3
• 极化性: 34.865784 Å^3
• 极化表面积: 53.51 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: 1.51
• LOG S: -3.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5