2-fluoro-N-methyl-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide

• ChemBase编号: 522780
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2noc3c2CCCC3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H18FN3O4S/c1-20(9-14-11-4-2-3-5-15(11)24-19-14)16(21)12-8-10(25(18,22)23)6-7-13(12)17/h6-8H,2-5,9H2,1H3,(H2,18,22,23)
• InChIKey: GEVZWZXSPGKKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-sulfamoyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.549504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4067739
• LogD (pH = 7.4): 1.4040929
• Log P: 1.4068092
• 摩尔折射率: 90.3502 cm^3
• 极化性: 34.032173 Å^3
• 极化表面积: 106.5 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: 1
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 4