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

• ChemBase编号: 610077
• 分子式: C18H22FN3O3S
• 平均质量: 379.4489832
• 单一同位素质量: 379.1365908
• SMILES: S(=O)(=O)(NC(Cc1nc(ccc1)C)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(Cc1cccc(n1)C)C
• InChI: InChI=1S/C18H22FN3O3S/c1-13-5-3-7-16(21-13)11-14(2)22-26(24,25)17-8-4-6-15(12-17)18(23)20-10-9-19/h3-8,12,14,22H,9-11H2,1-2H3,(H,20,23)
• InChIKey: BJNBORNPAQPJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.873491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2654258
• LogD (pH = 7.4): 1.4472653
• Log P: 1.4514893
• 摩尔折射率: 97.3311 cm^3
• 极化性: 37.85008 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.25
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7