N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 827188
• 分子式: C18H13FN4OS
• 平均质量: 352.3854232
• 单一同位素质量: 352.07941028
• SMILES: n1c(C(=O)N(Cc2cc3c(nsn3)cc2)C)ccc2c1c(F)ccc2
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H13FN4OS/c1-23(10-11-5-7-14-16(9-11)22-25-21-14)18(24)15-8-6-12-3-2-4-13(19)17(12)20-15/h2-9H,10H2,1H3
• InChIKey: PPGHTQOWEVEWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-fluoro-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8255472
• LogD (pH = 7.4): 3.8255472
• Log P: 3.8255472
• 摩尔折射率: 93.7905 cm^3
• 极化性: 37.17236 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.89
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3