N-[(3,5-difluorophenyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 563563
• 分子式: C18H20F2N2O
• 平均质量: 318.3610064
• 单一同位素质量: 318.15436971
• SMILES: c1(C(C(=O)NCc2cc(cc(c2)F)F)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1cc(F)cc(c1)F)N(C)C
• InChI: InChI=1S/C18H20F2N2O/c1-12-5-4-6-14(7-12)17(22(2)3)18(23)21-11-13-8-15(19)10-16(20)9-13/h4-10,17H,11H2,1-3H3,(H,21,23)
• InChIKey: LOTDPPYZQXGMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-(3,5-difluorobenzyl)-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.942275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6884471
• LogD (pH = 7.4): 3.2632258
• Log P: 3.544614
• 摩尔折射率: 87.2361 cm^3
• 极化性: 32.941887 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.61
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5