N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 633594
• 分子式: C18H19FN2O5S
• 平均质量: 394.4172632
• 单一同位素质量: 394.09987094
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2cc3c(OCCCO3)cc2)C)c(cc1)F)N
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O5S/c1-11(12-3-6-16-17(9-12)26-8-2-7-25-16)21-18(22)14-10-13(27(20,23)24)4-5-15(14)19/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)(H2,20,23,24)
• InChIKey: JGGYSQZINSFCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5104011
• LogD (pH = 7.4): 1.507729
• Log P: 1.5104353
• 摩尔折射率: 97.2616 cm^3
• 极化性: 37.652187 Å^3
• 极化表面积: 107.72 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: 2.02
• LOG S: -3.8
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 4