1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylphenyl)ethan-1-one

• ChemBase编号: 314843
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H21NO3/c21-18-13-20(10-11-23-14-18)19(22)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18,21H,10-14H2
• InChIKey: XRTAACFKWQPTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylphenyl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(4-phenylphenyl)ethanone
• 别名: 4-(biphenyl-4-ylacetyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0497935
• LogD (pH = 7.4): 2.0497935
• Log P: 2.0497935
• 摩尔折射率: 89.1544 cm^3
• 极化性: 35.96628 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3