2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 775838
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: Fc1ccccc1C(C(=O)NCc1nc2c(n1C)cccc2)N(C)C
• InChI: InChI=1S/C19H21FN4O/c1-23(2)18(13-8-4-5-9-14(13)20)19(25)21-12-17-22-15-10-6-7-11-16(15)24(17)3/h4-11,18H,12H2,1-3H3,(H,21,25)
• InChIKey: BFMFUFBTDJVUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.187946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5678666
• LogD (pH = 7.4): 2.4413934
• Log P: 2.4715915
• 摩尔折射率: 95.1127 cm^3
• 极化性: 37.583267 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5