N-{2-[(5-acetylthiophen-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 849892
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H15N3O3S/c1-10(19)13-7-12(9-22-13)15(21)18-6-5-17-14(20)11-3-2-4-16-8-11/h2-4,7-9H,5-6H2,1H3,(H,17,20)(H,18,21)
• InChIKey: WEGCXSRHZKQWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-acetylthiophen-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(5-acetylthiophen-3-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[(5-acetyl-3-thienyl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.656422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17135443
• LogD (pH = 7.4): 0.17639098
• Log P: 0.17645587
• 摩尔折射率: 83.233 cm^3
• 极化性: 30.875624 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 0.35
• LOG S: -3.12
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6