2-{[2-(diethylamino)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide

• ChemBase编号: 408140
• 分子式: C15H24FN3O
• 平均质量: 281.3689632
• 单一同位素质量: 281.19034062
• SMILES: c1(NC(=O)CNCCN(CC)CC)c(ccc(c1)C)F
• Canonical SMILES: CCN(CCNCC(=O)Nc1cc(C)ccc1F)CC
• InChI: InChI=1S/C15H24FN3O/c1-4-19(5-2)9-8-17-11-15(20)18-14-10-12(3)6-7-13(14)16/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,18,20)
• InChIKey: AKONZIIMTMFNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(diethylamino)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide
• IUPAC传统名: 2-{[2-(diethylamino)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide
• 别名: 2-{[2-(diethylamino)ethyl]amino}-N-(2-fluoro-5-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.557378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0890069
• LogD (pH = 7.4): 0.54646695
• Log P: 2.1077905
• 摩尔折射率: 81.8292 cm^3
• 极化性: 30.726982 Å^3
• 极化表面积: 44.37 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: -3.34
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8