N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 613208
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(c(c(CNC(=O)C(c2cc(ccc2)C)N(C)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H22F2N2O2/c1-12-6-5-7-13(10-12)18(23(2)3)19(24)22-11-14-8-9-15(25-4)17(21)16(14)20/h5-10,18H,11H2,1-4H3,(H,22,24)
• InChIKey: PZNQPQZZIPQYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.842729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5307767
• LogD (pH = 7.4): 3.1055498
• Log P: 3.3869429
• 摩尔折射率: 93.6993 cm^3
• 极化性: 35.478146 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.6
• LOG S: -4.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6