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

• ChemBase编号: 695181
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: c1(cc(oc1CC)C(=O)NC(COC)C)CN(CC)CC
• Canonical SMILES: COCC(NC(=O)c1cc(c(o1)CC)CN(CC)CC)C
• InChI: InChI=1S/C16H28N2O3/c1-6-14-13(10-18(7-2)8-3)9-15(21-14)16(19)17-12(4)11-20-5/h9,12H,6-8,10-11H2,1-5H3,(H,17,19)
• InChIKey: WSTSQDAHTCFVJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78349936
• LogD (pH = 7.4): 0.9906356
• Log P: 1.8545047
• 摩尔折射率: 85.5999 cm^3
• 极化性: 32.43323 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.31
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9