2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 740400
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H23NO4/c21-12-14-11-20(8-9-24-13-14)19(23)10-17-16(6-7-18(17)22)15-4-2-1-3-5-15/h1-5,14,21H,6-13H2
• InChIKey: WGKVJSMJFWVXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.350876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8628175
• LogD (pH = 7.4): 0.86281794
• Log P: 0.86281794
• 摩尔折射率: 91.28 cm^3
• 极化性: 35.24107 Å^3
• 极化表面积: 66.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 66.84 Å^2