4-[5-(3-methoxyphenyl)furan-2-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 609913
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(C(=O)N2CC(O)COCC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H19NO5/c1-21-14-4-2-3-12(9-14)15-5-6-16(23-15)17(20)18-7-8-22-11-13(19)10-18/h2-6,9,13,19H,7-8,10-11H2,1H3
• InChIKey: YQQXVABFMVWJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methoxyphenyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5-(3-methoxyphenyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[5-(3-methoxyphenyl)-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): 0.8922047
• LogD (pH = 7.4): 0.89220464
• Log P: 0.8922047
• 摩尔折射率: 83.8346 cm^3
• 极化性: 33.305443 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: 0.89
• LOG S: -2.27
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3