N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 437407
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n1c(n(c2c1cc(CNC(=O)C(c1cc(F)ccc1)N(C)C)cc2)C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C20H23FN4O/c1-13-23-17-10-14(8-9-18(17)25(13)4)12-22-20(26)19(24(2)3)15-6-5-7-16(21)11-15/h5-11,19H,12H2,1-4H3,(H,22,26)
• InChIKey: LSEUHWLYGRDENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-(3-fluorophenyl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.44425943
• LogD (pH = 7.4): 2.3790634
• Log P: 2.5214896
• 摩尔折射率: 100.2264 cm^3
• 极化性: 39.343533 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
• Acid pKa: 14.631326
• 质子受体: 3