N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 462762
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C
• InChI: InChI=1S/C18H18ClFN4O/c1-24(2)17(11-3-6-13(20)7-4-11)18(25)21-10-16-22-14-8-5-12(19)9-15(14)23-16/h3-9,17H,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: BJPRULBWYNNWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.02973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.216319
• LogD (pH = 7.4): 2.7006314
• Log P: 2.85196
• 摩尔折射率: 95.0208 cm^3
• 极化性: 37.696716 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.3
• LOG S: -4.65
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5