4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 733086
• 分子式: C12H17NO5
• 平均质量: 255.26708
• 单一同位素质量: 255.11067265
• SMILES: c1(C(=O)N2CC(O)COCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C12H17NO5/c1-16-8-10-2-3-11(18-10)12(15)13-4-5-17-7-9(14)6-13/h2-3,9,14H,4-8H2,1H3
• InChIKey: NCXKLWACDPZFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[5-(methoxymethyl)-2-furoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72157264
• LogD (pH = 7.4): -0.72157276
• Log P: -0.72157264
• 摩尔折射率: 63.8023 cm^3
• 极化性: 24.326853 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -0.17
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3