2-fluoro-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide

• ChemBase编号: 777325
• 分子式: C16H17FN2O3S2
• 平均质量: 368.4461832
• 单一同位素质量: 368.06646263
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2sc(cc2)C)CC=C)c(cc1)F)N
• Canonical SMILES: C=CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1ccc(s1)C
• InChI: InChI=1S/C16H17FN2O3S2/c1-3-8-19(10-12-5-4-11(2)23-12)16(20)14-9-13(24(18,21)22)6-7-15(14)17/h3-7,9H,1,8,10H2,2H3,(H2,18,21,22)
• InChIKey: QDPHGYPGAZJWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• 别名: N-allyl-5-(aminosulfonyl)-2-fluoro-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.548863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0344017
• LogD (pH = 7.4): 3.0317156
• Log P: 3.034436
• 摩尔折射率: 93.0256 cm^3
• 极化性: 35.33293 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6