4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(prop-2-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 842852
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(CC#C)C
• Canonical SMILES: C#CCN(C(=O)c1cc(c(o1)CC)CN(CC)CC)C
• InChI: InChI=1S/C16H24N2O2/c1-6-10-17(5)16(19)15-11-13(14(7-2)20-15)12-18(8-3)9-4/h1,11H,7-10,12H2,2-5H3
• InChIKey: IWSVHYPTEKQFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(prop-2-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-(prop-2-yn-1-yl)furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-methyl-N-prop-2-yn-1-yl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.69792396
• LogD (pH = 7.4): 1.0762074
• Log P: 1.9366643
• 摩尔折射率: 82.6145 cm^3
• 极化性: 30.636137 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.14
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8