4-[(diethylamino)methyl]-N,5-diethyl-N-[(1R,2R)-2-hydroxycyclohexyl]furan-2-carboxamide

• ChemBase编号: 543304
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CC)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N([C@@H]1CCCC[C@H]1O)CC)CC
• InChI: InChI=1S/C20H34N2O3/c1-5-18-15(14-21(6-2)7-3)13-19(25-18)20(24)22(8-4)16-11-9-10-12-17(16)23/h13,16-17,23H,5-12,14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: LDPSMADTYWRFDI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-N,5-diethyl-N-[(1R,2R)-2-hydroxycyclohexyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-N,5-diethyl-N-[(1R,2R)-2-hydroxycyclohexyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-N,5-diethyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.577831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15475708
• LogD (pH = 7.4): 1.9288893
• Log P: 2.789756
• 摩尔折射率: 102.1586 cm^3
• 极化性: 38.993084 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.56
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8