2-(dimethylamino)-N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(3-fluorophenyl)acetamide

• ChemBase编号: 604784
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(C(=O)NCCc2ccc(N(C)C)cc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C20H26FN3O/c1-23(2)18-10-8-15(9-11-18)12-13-22-20(25)19(24(3)4)16-6-5-7-17(21)14-16/h5-11,14,19H,12-13H2,1-4H3,(H,22,25)
• InChIKey: WLNXPYOBYOKCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.006474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7653792
• LogD (pH = 7.4): 3.1631758
• Log P: 3.2851958
• 摩尔折射率: 101.1621 cm^3
• 极化性: 38.17179 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7