2-(5-ethyl-1-benzofuran-3-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 414875
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CC(O)CNCC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCNCC(C1)O
• InChI: InChI=1S/C17H22N2O3/c1-2-12-3-4-16-15(7-12)13(11-22-16)8-17(21)19-6-5-18-9-14(20)10-19/h3-4,7,11,14,18,20H,2,5-6,8-10H2,1H3
• InChIKey: UUHQCILUBMFHDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-1-(6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.506235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2431642
• LogD (pH = 7.4): 0.49035755
• Log P: 1.2022538
• 摩尔折射率: 84.1824 cm^3
• 极化性: 33.82086 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.83
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3