N-{2-[(2-fluoro-5-sulfamoylphenyl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 400515
• 分子式: C15H15FN4O4S
• 平均质量: 366.3674032
• 单一同位素质量: 366.0798042
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)c2cnccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cccnc1)NCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H15FN4O4S/c16-13-4-3-11(25(17,23)24)8-12(13)15(22)20-7-6-19-14(21)10-2-1-5-18-9-10/h1-5,8-9H,6-7H2,(H,19,21)(H,20,22)(H2,17,23,24)
• InChIKey: OFPQJCSTSVAOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-fluoro-5-sulfamoylphenyl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-fluoro-5-sulfamoylphenyl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[5-(aminosulfonyl)-2-fluorobenzoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.5515375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5504759
• LogD (pH = 7.4): -0.5481087
• Log P: -0.5453403
• 摩尔折射率: 88.3146 cm^3
• 极化性: 33.518616 Å^3
• 极化表面积: 131.25 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: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.86
• 极化表面积: 131.25 Å^2
• 可自由旋转的化学键: 6