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

• ChemBase编号: 686118
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H20ClFN4O/c1-25(2)18(12-4-3-5-14(21)10-12)19(26)22-9-8-17-23-15-7-6-13(20)11-16(15)24-17/h3-7,10-11,18H,8-9H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: IAAQAOSIURXVHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5181535
• LogD (pH = 7.4): 2.96604
• Log P: 3.0889728
• 摩尔折射率: 99.7202 cm^3
• 极化性: 39.53702 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: 3.14
• LOG S: -4.61
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6