4-[(diethylamino)methyl]-N-(2,2-dimethyloxan-4-yl)-5-ethyl-N-methylfuran-2-carboxamide

• ChemBase编号: 370795
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: c1(C(=O)N(C2CC(OCC2)(C)C)C)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(C1CCOC(C1)(C)C)C)CC
• InChI: InChI=1S/C20H34N2O3/c1-7-17-15(14-22(8-2)9-3)12-18(25-17)19(23)21(6)16-10-11-24-20(4,5)13-16/h12,16H,7-11,13-14H2,1-6H3
• InChIKey: FWHGPLFUAAHPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-N-(2,2-dimethyloxan-4-yl)-5-ethyl-N-methylfuran-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-N-(2,2-dimethyloxan-4-yl)-5-ethyl-N-methylfuran-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-ethyl-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.268704
• LogD (pH = 7.4): 1.5054294
• Log P: 2.366919
• 摩尔折射率: 102.5668 cm^3
• 极化性: 39.065258 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.74
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7