N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 570208
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCC(=O)NC1CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC(=O)NC1CC1)C
• InChI: InChI=1S/C15H20FN3O2/c1-19(2)14(10-3-5-11(16)6-4-10)15(21)17-9-13(20)18-12-7-8-12/h3-6,12,14H,7-9H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: VFQHQZDUGZJOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[(cyclopropylcarbamoyl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: N~1~-cyclopropyl-N~2~-[(dimethylamino)(4-fluorophenyl)acetyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.005261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.71333855
• LogD (pH = 7.4): 0.44291687
• Log P: 0.52429885
• 摩尔折射率: 77.3806 cm^3
• 极化性: 29.80778 Å^3
• 极化表面积: 61.44 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: 1.32
• LOG S: -2.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6