3-[(2-fluorophenyl)formamido]-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 393280
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)NCCC(=O)N(Cc2c3c(nccc3)ccc2)C)c(F)cccc1
• Canonical SMILES: CN(C(=O)CCNC(=O)c1ccccc1F)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H20FN3O2/c1-25(14-15-6-4-10-19-16(15)8-5-12-23-19)20(26)11-13-24-21(27)17-7-2-3-9-18(17)22/h2-10,12H,11,13-14H2,1H3,(H,24,27)
• InChIKey: ZDEWYIRQUIJJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[methyl(5-quinolinylmethyl)amino]-3-oxopropyl}benzamide (non-preferred name)

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): 2.4097123
• LogD (pH = 7.4): 2.4275641
• Log P: 2.4277976
• 摩尔折射率: 101.183 cm^3
• 极化性: 39.42936 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6