3-[(2-fluorophenyl)formamido]-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase编号: 859746
• 分子式: C14H20FN3O4S
• 平均质量: 345.3897032
• 单一同位素质量: 345.11585536
• SMILES: S(=O)(=O)(N(CCNC(=O)CCNC(=O)c1c(F)cccc1)C)C
• Canonical SMILES: O=C(NCCN(S(=O)(=O)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C14H20FN3O4S/c1-18(23(2,21)22)10-9-16-13(19)7-8-17-14(20)11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: GOXQNVBWRIWOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide
• 别名: 2-fluoro-N-[3-({2-[methyl(methylsulfonyl)amino]ethyl}amino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.235264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9374288
• LogD (pH = 7.4): -0.9374293
• Log P: -0.9374287
• 摩尔折射率: 83.6437 cm^3
• 极化性: 32.411156 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: 0.38
• LOG S: -2.04
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7