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

• ChemBase编号: 637618
• 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(cncc3)ccc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H16FN3O3S/c1-22(11-13-4-2-3-12-10-21-8-7-15(12)13)18(23)16-9-14(26(20,24)25)5-6-17(16)19/h2-10H,11H2,1H3,(H2,20,24,25)
• InChIKey: QWBGTLOAUFZCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4066556
• LogD (pH = 7.4): 1.5119139
• Log P: 1.5162483
• 摩尔折射率: 96.21 cm^3
• 极化性: 37.98726 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: 0.35
• LOG S: -3.53
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4