2-{[(2-fluoro-3-methoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 655107
• 分子式: C14H21FN2O2
• 平均质量: 268.3271432
• 单一同位素质量: 268.15870614
• SMILES: C(=O)(C(N(Cc1c(c(OC)ccc1)F)C)C)N(C)C
• Canonical SMILES: COc1cccc(c1F)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C14H21FN2O2/c1-10(14(18)16(2)3)17(4)9-11-7-6-8-12(19-5)13(11)15/h6-8,10H,9H2,1-5H3
• InChIKey: BJDIBWWJIHYITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluoro-3-methoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(2-fluoro-3-methoxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[(2-fluoro-3-methoxybenzyl)(methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.63526535
• LogD (pH = 7.4): 1.5453328
• Log P: 1.5868304
• 摩尔折射率: 73.4744 cm^3
• 极化性: 28.138294 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5