2-(dimethylamino)-N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide

• ChemBase编号: 613260
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C19H20F2N4O/c1-25(2)18(13-5-3-4-6-14(13)21)19(26)22-10-9-17-23-15-8-7-12(20)11-16(15)24-17/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: MWAFGIIGLMXQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.402697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5512059
• LogD (pH = 7.4): 2.5939429
• Log P: 2.62763
• 摩尔折射率: 95.1318 cm^3
• 极化性: 37.329296 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: 2.84
• LOG S: -4.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6