1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase编号: 713678
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)C(=O)N2CC(O)COCC2)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c24-17-13-22(10-11-27-14-17)21(26)20(25)19-18(15-6-2-1-3-7-15)12-16-8-4-5-9-23(16)19/h1-9,12,17,24H,10-11,13-14H2
• InChIKey: HWNVOVZZJCTDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• 别名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-2-oxo-1-(2-phenylindolizin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.078216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.485802
• LogD (pH = 7.4): 1.4858019
• Log P: 1.485802
• 摩尔折射率: 102.0047 cm^3
• 极化性: 40.53871 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3