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

• ChemBase编号: 425485
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(C(=O)N2CC(O)COCC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C18H21NO5/c1-13-9-16(12-23-15-5-3-2-4-6-15)24-17(13)18(21)19-7-8-22-11-14(20)10-19/h2-6,9,14,20H,7-8,10-12H2,1H3
• InChIKey: ZZRQMASRVPCEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[3-methyl-5-(phenoxymethyl)-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): 1.4828738
• LogD (pH = 7.4): 1.4828738
• Log P: 1.4828738
• 摩尔折射率: 88.3522 cm^3
• 极化性: 33.74184 Å^3
• 极化表面积: 72.14 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 4