3-[(2-fluorophenyl)formamido]-N-[1-(4-methoxyphenyl)propyl]-N-methylpropanamide

• ChemBase编号: 365627
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(C(=O)NCCC(=O)N(C(c2ccc(cc2)OC)CC)C)c(F)cccc1
• Canonical SMILES: CCC(N(C(=O)CCNC(=O)c1ccccc1F)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25FN2O3/c1-4-19(15-9-11-16(27-3)12-10-15)24(2)20(25)13-14-23-21(26)17-7-5-6-8-18(17)22/h5-12,19H,4,13-14H2,1-3H3,(H,23,26)
• InChIKey: QHVDXXACNNIFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-[1-(4-methoxyphenyl)propyl]-N-methylpropanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[1-(4-methoxyphenyl)propyl]-N-methylpropanamide
• 别名: 2-fluoro-N-{3-[[1-(4-methoxyphenyl)propyl](methyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0515687
• LogD (pH = 7.4): 3.0515685
• Log P: 3.051569
• 摩尔折射率: 102.6677 cm^3
• 极化性: 39.039223 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8