2-(dimethylamino)-N-(furan-3-ylmethyl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 573530
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(C(C(=O)NCc2cocc2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1cocc1)C
• InChI: InChI=1S/C16H20N2O2/c1-12-5-4-6-14(9-12)15(18(2)3)16(19)17-10-13-7-8-20-11-13/h4-9,11,15H,10H2,1-3H3,(H,17,19)
• InChIKey: INXJIQXYMUYKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(furan-3-ylmethyl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(furan-3-ylmethyl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(3-furylmethyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.940627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.54328847
• LogD (pH = 7.4): 2.118079
• Log P: 2.3994555
• 摩尔折射率: 79.3167 cm^3
• 极化性: 30.484524 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.44
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5