2-fluoro-5-sulfamoyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase编号: 843185
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2Cc3c(OCC2)cccc3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H19FN2O4S/c19-16-6-5-14(26(20,23)24)10-15(16)18(22)21-11-12-7-8-25-17-4-2-1-3-13(17)9-12/h1-6,10,12H,7-9,11H2,(H,21,22)(H2,20,23,24)
• InChIKey: AVGARIGOTNQCQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.551644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9877323
• LogD (pH = 7.4): 1.9850634
• Log P: 1.9877665
• 摩尔折射率: 95.5792 cm^3
• 极化性: 36.92909 Å^3
• 极化表面积: 98.49 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: 2
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4