2-fluoro-N-methyl-N-(quinolin-5-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 780728
• 分子式: C18H16FN3O3S
• 平均质量: 373.4013432
• 单一同位素质量: 373.08964061
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H16FN3O3S/c1-22(11-12-4-2-6-17-14(12)5-3-9-21-17)18(23)15-10-13(26(20,24)25)7-8-16(15)19/h2-10H,11H2,1H3,(H2,20,24,25)
• InChIKey: RDFCKHRFNVNHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-(quinolin-5-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-(quinolin-5-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.54961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8839809
• LogD (pH = 7.4): 1.8991501
• Log P: 1.9020988
• 摩尔折射率: 95.838 cm^3
• 极化性: 37.992596 Å^3
• 极化表面积: 93.36 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4