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

• ChemBase编号: 791226
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(NC(=O)CCC(=O)NCCNc2cnccc2)c(ccc(c1)C)F
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCNc1cccnc1
• InChI: InChI=1S/C18H21FN4O2/c1-13-4-5-15(19)16(11-13)23-18(25)7-6-17(24)22-10-9-21-14-3-2-8-20-12-14/h2-5,8,11-12,21H,6-7,9-10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: JPCAUVRYWHXDNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.958118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.88901234
• LogD (pH = 7.4): 1.1601084
• Log P: 1.1655023
• 摩尔折射率: 95.9167 cm^3
• 极化性: 35.076736 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: 2.18
• LOG S: -3.57
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8