1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 467064
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C(=O)(N1CCN(C(=O)C(CC(C)C)O)CCC1)c1occc1
• Canonical SMILES: CC(CC(C(=O)N1CCCN(CC1)C(=O)c1ccco1)O)C
• InChI: InChI=1S/C16H24N2O4/c1-12(2)11-13(19)15(20)17-6-4-7-18(9-8-17)16(21)14-5-3-10-22-14/h3,5,10,12-13,19H,4,6-9,11H2,1-2H3
• InChIKey: UTUAKQNXIZMTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[4-(2-furoyl)-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 13.1638565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4710849
• LogD (pH = 7.4): 0.47108415
• Log P: 0.4710849
• 摩尔折射率: 82.3771 cm^3
• 极化性: 31.448511 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.35
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4