2-{[(3,5-dimethoxyphenyl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 653409
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(c(NC(=O)CNCc2cc(cc(c2)OC)OC)cccc1F)C
• Canonical SMILES: COc1cc(CNCC(=O)Nc2cccc(c2C)F)cc(c1)OC
• InChI: InChI=1S/C18H21FN2O3/c1-12-16(19)5-4-6-17(12)21-18(22)11-20-10-13-7-14(23-2)9-15(8-13)24-3/h4-9,20H,10-11H2,1-3H3,(H,21,22)
• InChIKey: VNWWDTMVDBZJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethoxyphenyl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{[(3,5-dimethoxyphenyl)methyl]amino}-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-[(3,5-dimethoxybenzyl)amino]-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.186348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43641168
• LogD (pH = 7.4): 2.1618211
• Log P: 2.7846606
• 摩尔折射率: 91.8519 cm^3
• 极化性: 34.63787 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.96
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7