3-({[5-(4-ethoxyphenyl)furan-2-yl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 613507
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(oc(cc1)CN(C(CC(=O)NC)C)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN(C(CC(=O)NC)C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-23-16-8-6-15(7-9-16)18-11-10-17(24-18)13-21(4)14(2)12-19(22)20-3/h6-11,14H,5,12-13H2,1-4H3,(H,20,22)
• InChIKey: PFPGLJSBGZYNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(4-ethoxyphenyl)furan-2-yl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC传统名: 3-({[5-(4-ethoxyphenyl)furan-2-yl]methyl}(methyl)amino)-N-methylbutanamide
• 别名: 3-[{[5-(4-ethoxyphenyl)-2-furyl]methyl}(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.699153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8767842
• LogD (pH = 7.4): 0.74623036
• Log P: 2.289557
• 摩尔折射率: 95.1388 cm^3
• 极化性: 38.132812 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.07
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8