3-{[(benzylsulfamoyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 335776
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: S(=O)(=O)(NCc1c(=O)[nH]c2c(c1)ccc(c2)F)NCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H16FN3O3S/c18-15-7-6-13-8-14(17(22)21-16(13)9-15)11-20-25(23,24)19-10-12-4-2-1-3-5-12/h1-9,19-20H,10-11H2,(H,21,22)
• InChIKey: MONBTEVVZMEULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(benzylsulfamoyl)amino]methyl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(benzylsulfamoyl)amino]methyl}-7-fluoro-1H-quinolin-2-one
• 别名: N-benzyl-N'-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.043718
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5537109
• LogD (pH = 7.4): 1.552849
• Log P: 1.553722
• 摩尔折射率: 94.6137 cm^3
• 极化性: 35.964573 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4