3-{[(3-fluoro-5-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 421722
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1cc(cc(c1)C)F
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cc(C)cc(c1)F)C)C
• InChI: InChI=1S/C14H20FN3O2/c1-9-5-11(15)8-12(6-9)17-14(20)18(4)10(2)7-13(19)16-3/h5-6,8,10H,7H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: OZEXFTHGFGIODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-fluoro-5-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(3-fluoro-5-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[{[(3-fluoro-5-methylphenyl)amino]carbonyl}(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.883647
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5291905
• LogD (pH = 7.4): 1.5291892
• Log P: 1.5291907
• 摩尔折射率: 76.5704 cm^3
• 极化性: 28.236032 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4