2-[2-(4-fluoro-3-methylbenzenesulfonamido)-N-methylacetamido]-N-methylpropanamide

• ChemBase编号: 631096
• 分子式: C14H20FN3O4S
• 平均质量: 345.3897032
• 单一同位素质量: 345.11585536
• SMILES: S(=O)(=O)(NCC(=O)N(C(C(=O)NC)C)C)c1cc(c(cc1)F)C
• Canonical SMILES: CNC(=O)C(N(C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F)C)C
• InChI: InChI=1S/C14H20FN3O4S/c1-9-7-11(5-6-12(9)15)23(21,22)17-8-13(19)18(4)10(2)14(20)16-3/h5-7,10,17H,8H2,1-4H3,(H,16,20)
• InChIKey: QRFGVCKZWAVAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluoro-3-methylbenzenesulfonamido)-N-methylacetamido]-N-methylpropanamide
• IUPAC传统名: 2-[2-(4-fluoro-3-methylbenzenesulfonamido)-N-methylacetamido]-N-methylpropanamide
• 别名: N-[(4-fluoro-3-methylphenyl)sulfonyl]glycyl-N~1~,N~2~-dimethylalaninamide

理论计算性质

JChem

• Acid pKa: 9.779872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.040929608
• LogD (pH = 7.4): 0.03934907
• Log P: 0.040949807
• 摩尔折射率: 83.3678 cm^3
• 极化性: 32.506195 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5