4-[(diethylamino)methyl]-5-ethyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 584952
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N(CC1(CO)CCC1)C)CC
• InChI: InChI=1S/C19H32N2O3/c1-5-16-15(12-21(6-2)7-3)11-17(24-16)18(23)20(4)13-19(14-22)9-8-10-19/h11,22H,5-10,12-14H2,1-4H3
• InChIKey: CWDDFDUYALWNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylfuran-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60502875
• LogD (pH = 7.4): 1.169105
• Log P: 2.030957
• 摩尔折射率: 97.7501 cm^3
• 极化性: 37.153534 Å^3
• 极化表面积: 56.92 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: 2.61
• LOG S: -3.88
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 9