2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 718363
• 分子式: C16H14FN3O4S
• 平均质量: 363.3634632
• 单一同位素质量: 363.06890516
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc3c(o2)cccc3C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1oc2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H14FN3O4S/c1-9-3-2-4-13-15(9)20-14(24-13)8-19-16(21)11-7-10(25(18,22)23)5-6-12(11)17/h2-7H,8H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: QDBCFODICRLZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(4-methyl-1,3-benzoxazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4539404
• LogD (pH = 7.4): 1.4512637
• Log P: 1.4539754
• 摩尔折射率: 88.0533 cm^3
• 极化性: 34.879826 Å^3
• 极化表面积: 115.29 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4