N-[2-(2,5-dimethylphenyl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 660121
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)NCCC(=O)NCCc2c(ccc(c2)C)C)c(F)cccc1
• Canonical SMILES: O=C(NCCc1cc(C)ccc1C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c1-14-7-8-15(2)16(13-14)9-11-22-19(24)10-12-23-20(25)17-5-3-4-6-18(17)21/h3-8,13H,9-12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: RDHNEJTTZAFAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(2,5-dimethylphenyl)ethyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.253687
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3619707
• LogD (pH = 7.4): 3.3619702
• Log P: 3.3619707
• 摩尔折射率: 97.2024 cm^3
• 极化性: 36.358192 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.47
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7