N-[2-(ethanesulfonyl)ethyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 789938
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(CCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C15H21FN2O4S/c1-3-23(21,22)9-8-17-14(19)6-7-15(20)18-13-10-11(2)4-5-12(13)16/h4-5,10H,3,6-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: KGVJMBOTNWPOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.95777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29736525
• LogD (pH = 7.4): 0.29735398
• Log P: 0.2973654
• 摩尔折射率: 86.5238 cm^3
• 极化性: 33.190006 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.26
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 8