1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

• ChemBase编号: 638445
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(C(=O)CCc2oc(cc2)c2ccc(cc2)C)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C19H23NO4/c1-14-2-4-15(5-3-14)18-8-6-17(24-18)7-9-19(22)20-10-11-23-13-16(21)12-20/h2-6,8,16,21H,7,9-13H2,1H3
• InChIKey: MJUVVXJRGXQQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
• 别名: 4-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8321239
• LogD (pH = 7.4): 1.8321239
• Log P: 1.832124
• 摩尔折射率: 91.219 cm^3
• 极化性: 36.4263 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.76
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4