N-[(4-fluorophenyl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 756111
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: n1c([nH]c2c1cc(CC(=O)N(Cc1ccc(F)cc1)CC=C)cc2)C
• Canonical SMILES: C=CCN(C(=O)Cc1ccc2c(c1)nc([nH]2)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O/c1-3-10-24(13-15-4-7-17(21)8-5-15)20(25)12-16-6-9-18-19(11-16)23-14(2)22-18/h3-9,11H,1,10,12-13H2,2H3,(H,22,23)
• InChIKey: XLLCCESODORJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(4-fluorobenzyl)-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5026562
• LogD (pH = 7.4): 3.2288713
• Log P: 3.2591515
• 摩尔折射率: 96.3241 cm^3
• 极化性: 37.661972 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6