N-[(4,6-dimethylpyridin-3-yl)methyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 784878
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(cc(nc2)C)C)ccc1)NCCF
• Canonical SMILES: FCCNS(=O)(=O)c1cccc(c1)C(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C17H20FN3O3S/c1-12-8-13(2)19-10-15(12)11-20-17(22)14-4-3-5-16(9-14)25(23,24)21-7-6-18/h3-5,8-10,21H,6-7,11H2,1-2H3,(H,20,22)
• InChIKey: ZJYPYZUXWOSKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-[(2-fluoroethyl)sulfamoyl]benzamide
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-{[(2-fluoroethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.376097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43534967
• LogD (pH = 7.4): 1.1918916
• Log P: 1.229851
• 摩尔折射率: 93.7763 cm^3
• 极化性: 35.943527 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: 1.87
• LOG S: -2.16
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6