N-(2-fluoroethyl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide

• ChemBase编号: 342751
• 分子式: C15H20FN3O4S
• 平均质量: 357.4004032
• 单一同位素质量: 357.11585536
• SMILES: S(=O)(=O)(N1CCC(=O)NCC1C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C15H20FN3O4S/c1-11-10-18-14(20)5-8-19(11)24(22,23)13-4-2-3-12(9-13)15(21)17-7-6-16/h2-4,9,11H,5-8,10H2,1H3,(H,17,21)(H,18,20)
• InChIKey: GTBWCVUJQQBKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-(2-methyl-5-oxo-1,4-diazepan-1-ylsulfonyl)benzamide
• 别名: N-(2-fluoroethyl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.320883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32128572
• LogD (pH = 7.4): -0.32128605
• Log P: -0.32128558
• 摩尔折射率: 86.5373 cm^3
• 极化性: 33.515194 Å^3
• 极化表面积: 95.58 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: -0.28
• LOG S: -2.88
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4