4-(5-methoxyfuran-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 337502
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H24N2O5/c1-21-14-5-4-13(23-14)15(19)18-8-9-22-12-16(20,11-18)10-17-6-2-3-7-17/h4-5,20H,2-3,6-12H2,1H3
• InChIKey: RWMZVBPUDTUHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxyfuran-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-methoxyfuran-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(5-methoxy-2-furoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4329057
• LogD (pH = 7.4): -1.8344309
• Log P: -0.23752007
• 摩尔折射率: 83.5239 cm^3
• 极化性: 32.439022 Å^3
• 极化表面积: 75.38 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.04
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4