1-cyclobutanecarbonyl-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-6-ol

• ChemBase编号: 730367
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)C2CCC2)CC(CN(Cc2oc(cc2)CO)CC1)O
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC(C1)O)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N2O4/c19-11-15-5-4-14(22-15)10-17-6-7-18(9-13(20)8-17)16(21)12-2-1-3-12/h4-5,12-13,19-20H,1-3,6-11H2
• InChIKey: DPOWKRIUTCKKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,4-diazepan-6-ol
• 别名: 1-(cyclobutylcarbonyl)-4-{[5-(hydroxymethyl)-2-furyl]methyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.657965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5620513
• LogD (pH = 7.4): -0.31030777
• Log P: -0.20441556
• 摩尔折射率: 81.969 cm^3
• 极化性: 31.84402 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.31
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4