N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 646410
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: c1(NC(=O)CCC(=O)NCC(CN(C)C)(C)C)c(ccc(c1)C)F
• Canonical SMILES: CN(CC(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)(C)C)C
• InChI: InChI=1S/C18H28FN3O2/c1-13-6-7-14(19)15(10-13)21-17(24)9-8-16(23)20-11-18(2,3)12-22(4)5/h6-7,10H,8-9,11-12H2,1-5H3,(H,20,23)(H,21,24)
• InChIKey: QXTKXQMNNWPDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.959476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1719995
• LogD (pH = 7.4): 0.24556819
• Log P: 2.158955
• 摩尔折射率: 95.4346 cm^3
• 极化性: 35.949093 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8