4-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 417069
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(C(=O)N2CC(O)COCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCOCC(C1)O)CC
• InChI: InChI=1S/C17H28N2O4/c1-4-15-13(10-18(5-2)6-3)9-16(23-15)17(21)19-7-8-22-12-14(20)11-19/h9,14,20H,4-8,10-12H2,1-3H3
• InChIKey: JSZSIECDLLJNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7753989
• LogD (pH = 7.4): -0.0012664486
• Log P: 0.85974586
• 摩尔折射率: 90.0713 cm^3
• 极化性: 34.19124 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.44
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6