1-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 845514
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: N1(C(=O)COC)CCN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C14H22N2O4/c1-19-11-14(18)16-6-2-5-15(7-8-16)9-12-3-4-13(10-17)20-12/h3-4,17H,2,5-11H2,1H3
• InChIKey: ZXQBFRLBEJMLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: (5-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5807822
• LogD (pH = 7.4): -1.1118262
• Log P: -0.9126073
• 摩尔折射率: 75.3251 cm^3
• 极化性: 28.965809 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.27
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5