N-{2-[(2-methyl-1,3-benzothiazol-6-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 629560
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(sc2c1ccc(C(=O)NCCNC(=O)c1cnccc1)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-11-21-14-5-4-12(9-15(14)24-11)16(22)19-7-8-20-17(23)13-3-2-6-18-10-13/h2-6,9-10H,7-8H2,1H3,(H,19,22)(H,20,23)
• InChIKey: YYZMTEACOQLRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methyl-1,3-benzothiazol-6-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-methyl-1,3-benzothiazol-6-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 2-methyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.769965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96355355
• LogD (pH = 7.4): 0.9691457
• Log P: 0.96921766
• 摩尔折射率: 91.4517 cm^3
• 极化性: 35.439533 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.66
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5