2-fluoro-N-methyl-N-[3-(oxolan-2-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 444032
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCCC2OCCC2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCCC1CCCO1
• InChI: InChI=1S/C15H21FN2O4S/c1-18(8-2-4-11-5-3-9-22-11)15(19)13-10-12(23(17,20)21)6-7-14(13)16/h6-7,10-11H,2-5,8-9H2,1H3,(H2,17,20,21)
• InChIKey: SGYXFJPBZIUUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-[3-(oxolan-2-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-[3-(oxolan-2-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[3-(tetrahydro-2-furanyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.015848
• LogD (pH = 7.4): 1.0131692
• Log P: 1.0158824
• 摩尔折射率: 85.0688 cm^3
• 极化性: 32.929554 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.68
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6