methyl 2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 756367
• 分子式: C13H20N2O5
• 平均质量: 284.3083
• 单一同位素质量: 284.13722175
• SMILES: c1(nc(oc1)CN1CCC(O)(CO)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C13H20N2O5/c1-19-12(17)10-8-20-11(14-10)7-15-5-2-3-13(18,9-16)4-6-15/h8,16,18H,2-7,9H2,1H3
• InChIKey: UACKXFRISQYHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.836428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8455273
• LogD (pH = 7.4): -0.6925218
• Log P: -0.81188333
• 摩尔折射率: 70.8412 cm^3
• 极化性: 27.624657 Å^3
• 极化表面积: 96.03 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: 7
• 质子供体: 2
• Log P: -1.13
• LOG S: 0.55
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5