N-[(4-fluorophenyl)methyl]-2-(1H-imidazol-4-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 409811
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: C(=O)(Cc1nc[nH]c1)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1nc[nH]c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O/c1-2-7-19(10-12-3-5-13(16)6-4-12)15(20)8-14-9-17-11-18-14/h2-6,9,11H,1,7-8,10H2,(H,17,18)
• InChIKey: JPOUNDZOBDRTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4003997
• LogD (pH = 7.4): 2.08042
• Log P: 2.1172087
• 摩尔折射率: 75.5557 cm^3
• 极化性: 28.411385 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: 1.4
• LOG S: -2.39
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6