N-{2-[(3,4-dimethyl-5-sulfamoylphenyl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 508986
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)c2cnccc2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H20N4O4S/c1-11-8-14(9-15(12(11)2)26(18,24)25)17(23)21-7-6-20-16(22)13-4-3-5-19-10-13/h3-5,8-10H,6-7H2,1-2H3,(H,20,22)(H,21,23)(H2,18,24,25)
• InChIKey: DNLDICAOZHEFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,4-dimethyl-5-sulfamoylphenyl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(3,4-dimethyl-5-sulfamoylphenyl)formamido]ethyl}pyridine-3-carboxamide
• 别名: N-(2-{[3-(aminosulfonyl)-4,5-dimethylbenzoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.17844
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33369088
• LogD (pH = 7.4): 0.33809558
• Log P: 0.33880052
• 摩尔折射率: 98.1806 cm^3
• 极化性: 37.25746 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: 0.65
• LOG S: -2.5
• 极化表面积: 131.25 Å^2
• 可自由旋转的化学键: 6