2-({[5-(2-cyanophenyl)furan-2-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase编号: 490538
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(oc(cc1)CN(C(C(=O)N(C)C)C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C18H21N3O2/c1-13(18(22)20(2)3)21(4)12-15-9-10-17(23-15)16-8-6-5-7-14(16)11-19/h5-10,13H,12H2,1-4H3
• InChIKey: LAZANYJKQXQBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(2-cyanophenyl)furan-2-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({[5-(2-cyanophenyl)furan-2-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• 别名: N~2~-{[5-(2-cyanophenyl)-2-furyl]methyl}-N~1~,N~1~,N~2~-trimethylalaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2798207
• LogD (pH = 7.4): 1.8282251
• Log P: 2.0853689
• 摩尔折射率: 89.921 cm^3
• 极化性: 35.612217 Å^3
• 极化表面积: 60.48 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 5