N-[(2,3-dimethoxyphenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 693203
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(C(=O)NCc2c(c(OC)ccc2)OC)N(C)C)cc(F)ccc1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H23FN2O3/c1-22(2)17(13-7-5-9-15(20)11-13)19(23)21-12-14-8-6-10-16(24-3)18(14)25-4/h5-11,17H,12H2,1-4H3,(H,21,23)
• InChIKey: JSCSISYYFCRVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-(2,3-dimethoxybenzyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.334162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1549367
• LogD (pH = 7.4): 2.4526737
• Log P: 2.5731483
• 摩尔折射率: 94.9049 cm^3
• 极化性: 36.556393 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.13
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7