N-(2-fluoro-5-methylphenyl)-N'-{3-[(pyridin-3-yl)amino]propyl}butanediamide

• ChemBase编号: 560910
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(NC(=O)CCC(=O)NCCCNc2cnccc2)c(ccc(c1)C)F
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCCNc1cccnc1
• InChI: InChI=1S/C19H23FN4O2/c1-14-5-6-16(20)17(12-14)24-19(26)8-7-18(25)23-11-3-10-22-15-4-2-9-21-13-15/h2,4-6,9,12-13,22H,3,7-8,10-11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: VGNWVRNLSCPURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-{3-[(pyridin-3-yl)amino]propyl}butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-[3-(pyridin-3-ylamino)propyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[3-(pyridin-3-ylamino)propyl]succinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 83.12 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.958249
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9162628
• LogD (pH = 7.4): 1.2190617
• Log P: 1.2254621
• 摩尔折射率: 100.7821 cm^3
• 极化性: 36.910637 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9