N-(2-fluoroethyl)-3-{[1-(6-methylpyridin-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 606275
• 分子式: C17H20FN3O3S
• 平均质量: 365.4224032
• 单一同位素质量: 365.12094074
• SMILES: S(=O)(=O)(NC(c1cnc(cc1)C)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccc(nc1)C)C
• InChI: InChI=1S/C17H20FN3O3S/c1-12-6-7-15(11-20-12)13(2)21-25(23,24)16-5-3-4-14(10-16)17(22)19-9-8-18/h3-7,10-11,13,21H,8-9H2,1-2H3,(H,19,22)
• InChIKey: BQRLAUIIBHYGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[1-(6-methylpyridin-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{[1-(6-methylpyridin-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-({[1-(6-methylpyridin-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8571808
• LogD (pH = 7.4): 1.1266901
• Log P: 1.1330047
• 摩尔折射率: 93.1539 cm^3
• 极化性: 36.017464 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: 1.45
• LOG S: -1.8
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6