2-(dimethylamino)-2-(2-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

• ChemBase编号: 641057
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(C(=O)NCCCN(c2ccccc2)C)N(C)C)c(F)cccc1
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H26FN3O/c1-23(2)19(17-12-7-8-13-18(17)21)20(25)22-14-9-15-24(3)16-10-5-4-6-11-16/h4-8,10-13,19H,9,14-15H2,1-3H3,(H,22,25)
• InChIKey: KOOKNXFWDYUZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.686893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.055772
• LogD (pH = 7.4): 3.1002069
• Log P: 3.133742
• 摩尔折射率: 100.7489 cm^3
• 极化性: 38.174393 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8