3-{[(3,4-difluorophenyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 614767
• 分子式: C17H18F2N2O4S
• 平均质量: 384.3976264
• 单一同位素质量: 384.09553451
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCOC)ccc1)NCc1cc(c(cc1)F)F
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N2O4S/c1-25-8-7-20-17(22)13-3-2-4-14(10-13)26(23,24)21-11-12-5-6-15(18)16(19)9-12/h2-6,9-10,21H,7-8,11H2,1H3,(H,20,22)
• InChIKey: IBYZNHNILFMYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,4-difluorophenyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-{[(3,4-difluorophenyl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• 别名: 3-{[(3,4-difluorobenzyl)amino]sulfonyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.869629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8401539
• LogD (pH = 7.4): 1.838868
• Log P: 1.8401705
• 摩尔折射率: 93.1766 cm^3
• 极化性: 35.58812 Å^3
• 极化表面积: 84.5 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: 1.81
• LOG S: -3.55
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7