1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 360516
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(oc(c(c1)CN(CC)CC)CC)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCCC(CC1)(O)CO)CC
• InChI: InChI=1S/C19H32N2O4/c1-4-16-15(13-20(5-2)6-3)12-17(25-16)18(23)21-10-7-8-19(24,14-22)9-11-21/h12,22,24H,4-11,13-14H2,1-3H3
• InChIKey: RDENOZYLZXJXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8579601
• LogD (pH = 7.4): -0.083826944
• Log P: 0.77767026
• 摩尔折射率: 99.5851 cm^3
• 极化性: 37.79117 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7