2-fluoro-N-[(5-methoxy-1H-indol-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 443790
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)c(cc1)F)N
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H16FN3O4S/c1-25-12-2-5-16-10(7-12)6-11(21-16)9-20-17(22)14-8-13(26(19,23)24)3-4-15(14)18/h2-8,21H,9H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: QWFCPMJTGVESEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(5-methoxy-1H-indol-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(5-methoxy-1H-indol-2-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3818257
• LogD (pH = 7.4): 1.3791542
• Log P: 1.3818599
• 摩尔折射率: 94.4472 cm^3
• 极化性: 37.294617 Å^3
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 114.28 Å^2
• 可自由旋转的化学键: 5