4-[({[(2-fluoro-5-methylphenyl)carbamoyl]methyl}amino)methyl]-N-methylbenzamide

• ChemBase编号: 723920
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(NC(=O)CNCc2ccc(C(=O)NC)cc2)c(ccc(c1)C)F
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C18H20FN3O2/c1-12-3-8-15(19)16(9-12)22-17(23)11-21-10-13-4-6-14(7-5-13)18(24)20-2/h3-9,21H,10-11H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: UKAKYPGGCCJTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[(2-fluoro-5-methylphenyl)carbamoyl]methyl}amino)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[({[(2-fluoro-5-methylphenyl)carbamoyl]methyl}amino)methyl]-N-methylbenzamide
• 别名: 4-[({2-[(2-fluoro-5-methylphenyl)amino]-2-oxoethyl}amino)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.55554
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.21050514
• LogD (pH = 7.4): 1.518679
• Log P: 2.1743195
• 摩尔折射率: 92.9006 cm^3
• 极化性: 34.27249 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.88
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6