N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 740628
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n1c2c([nH]c1CCNC(=O)C(c1c(F)cccc1)N(C)C)ccc(c2C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C21H25FN4O/c1-13-9-10-17-19(14(13)2)25-18(24-17)11-12-23-21(27)20(26(3)4)15-7-5-6-8-16(15)22/h5-10,20H,11-12H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: UQFZHLACZQATAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.57696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0560107
• LogD (pH = 7.4): 3.4618645
• Log P: 3.5117707
• 摩尔折射率: 104.9978 cm^3
• 极化性: 41.19304 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6