5-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 354465
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(oc(cc1)CNC(=O)C(c1ccc(cc1)F)N(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C17H20FN3O3/c1-19-16(22)14-9-8-13(24-14)10-20-17(23)15(21(2)3)11-4-6-12(18)7-5-11/h4-9,15H,10H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: IHFLIEXNXWIWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[(dimethylamino)(4-fluorophenyl)acetyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.224792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5797711
• LogD (pH = 7.4): 0.793459
• Log P: 0.9430548
• 摩尔折射率: 88.222 cm^3
• 极化性: 33.126244 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.46
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6