4-(hydroxymethyl)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azepan-4-ol

• ChemBase编号: 731668
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C20H25NO5/c1-15-12-17(13-25-16-6-3-2-4-7-16)26-18(15)19(23)21-10-5-8-20(24,14-22)9-11-21/h2-4,6-7,12,22,24H,5,8-11,13-14H2,1H3
• InChIKey: FAYXXKFZDGMUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4007982
• LogD (pH = 7.4): 1.4007981
• Log P: 1.4007982
• 摩尔折射率: 97.866 cm^3
• 极化性: 37.338684 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5