N-{[3-(difluoromethoxy)phenyl]methyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide

• ChemBase编号: 533780
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(C(C(=O)NCc2cc(OC(F)F)ccc2)N(C)C)cc(ccc1)C
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)C(c1cccc(c1)C)N(C)C)F
• InChI: InChI=1S/C19H22F2N2O2/c1-13-6-4-8-15(10-13)17(23(2)3)18(24)22-12-14-7-5-9-16(11-14)25-19(20)21/h4-11,17,19H,12H2,1-3H3,(H,22,24)
• InChIKey: RUFLLOURZBSUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-2-(dimethylamino)-2-(3-methylphenyl)acetamide
• 别名: N-[3-(difluoromethoxy)benzyl]-2-(dimethylamino)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.229709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1721299
• LogD (pH = 7.4): 3.7469153
• Log P: 4.028297
• 摩尔折射率: 93.2754 cm^3
• 极化性: 35.54631 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7