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

• ChemBase编号: 864889
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: S(=O)(=O)(N(CCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22FN3O4S/c1-11-4-5-12(16)13(10-11)18-15(21)7-6-14(20)17-8-9-19(2)24(3,22)23/h4-5,10H,6-9H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: IYWLXLGCGFBDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-{2-[methyl(methylsulfonyl)amino]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 11.957842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15074678
• LogD (pH = 7.4): -0.15075804
• Log P: -0.15074661
• 摩尔折射率: 89.6821 cm^3
• 极化性: 34.35206 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7