4-(hydroxymethyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)azepan-4-ol

• ChemBase编号: 346143
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C19H23NO4/c1-14-12-16(17(24-14)15-6-3-2-4-7-15)18(22)20-10-5-8-19(23,13-21)9-11-20/h2-4,6-7,12,21,23H,5,8-11,13H2,1H3
• InChIKey: OBMPPJJCZMHYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-methyl-2-phenylfuran-3-carbonyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-(5-methyl-2-phenyl-3-furoyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2473605
• LogD (pH = 7.4): 1.2473603
• Log P: 1.2473606
• 摩尔折射率: 92.1574 cm^3
• 极化性: 36.14694 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3