3-[(2-fluorophenyl)formamido]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide

• ChemBase编号: 823377
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(=O)NCCC(=O)NCCNc2nccc(c2)C)c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCNc1nccc(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-13-6-8-20-16(12-13)21-10-11-22-17(24)7-9-23-18(25)14-4-2-3-5-15(14)19/h2-6,8,12H,7,9-11H2,1H3,(H,20,21)(H,22,24)(H,23,25)
• InChIKey: ZFSIVHZYIMPEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• 别名: 2-fluoro-N-[3-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.246116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12983467
• LogD (pH = 7.4): 1.19269
• Log P: 1.4866991
• 摩尔折射率: 95.233 cm^3
• 极化性: 34.8771 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8