N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 554049
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)NCCC(=O)NCCC(=O)Nc2c(CC)cccc2)c(F)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-2-15-7-3-6-10-18(15)25-20(27)12-13-23-19(26)11-14-24-21(28)16-8-4-5-9-17(16)22/h3-10H,2,11-14H2,1H3,(H,23,26)(H,24,28)(H,25,27)
• InChIKey: UGASUZAKAGRUBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207381
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4292815
• LogD (pH = 7.4): 2.429281
• Log P: 2.4292817
• 摩尔折射率: 106.4559 cm^3
• 极化性: 39.508007 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.65
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9