2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 537904
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(C(C(=O)NCCc2oc(cc2)C)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCc1ccc(o1)C)N(C)C
• InChI: InChI=1S/C17H21FN2O2/c1-12-7-8-15(22-12)9-10-19-17(21)16(20(2)3)13-5-4-6-14(18)11-13/h4-8,11,16H,9-10H2,1-3H3,(H,19,21)
• InChIKey: KKZORPPASLMOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(5-methyl-2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.396458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7895881
• LogD (pH = 7.4): 2.0876698
• Log P: 2.2082584
• 摩尔折射率: 84.3845 cm^3
• 极化性: 31.994791 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.01
• LOG S: -3.99
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6