N-(2-fluoroethyl)-3-[methyl(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase编号: 670914
• 分子式: C15H22FN3O3S
• 平均质量: 343.4168832
• 单一同位素质量: 343.1365908
• SMILES: S(=O)(=O)(N(C1CN(CC1)C)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C15H22FN3O3S/c1-18-9-6-13(11-18)19(2)23(21,22)14-5-3-4-12(10-14)15(20)17-8-7-16/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,20)
• InChIKey: OBGFYDFRZHFJNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6128263
• LogD (pH = 7.4): -0.025377303
• Log P: 0.26878121
• 摩尔折射率: 87.1703 cm^3
• 极化性: 33.741272 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5