4-[(2-benzoyl-1-benzofuran-3-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 391625
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c(c2c(o1)cccc2)CN1CC(O)COCC1)C(=O)c1ccccc1
• Canonical SMILES: OC1COCCN(C1)Cc1c(oc2c1cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H21NO4/c23-16-12-22(10-11-25-14-16)13-18-17-8-4-5-9-19(17)26-21(18)20(24)15-6-2-1-3-7-15/h1-9,16,23H,10-14H2
• InChIKey: QPJGQUCNMDSORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-benzoyl-1-benzofuran-3-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[(2-benzoyl-1-benzofuran-3-yl)methyl]-1,4-oxazepan-6-ol
• 别名: {3-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-1-benzofuran-2-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 14.097325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0488896
• LogD (pH = 7.4): 2.4445632
• Log P: 2.6042848
• 摩尔折射率: 98.9318 cm^3
• 极化性: 39.52253 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.98
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 4