2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 781032
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CC(C1)Oc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N2O3/c23-19(22-12-17(13-22)25-16-7-2-1-3-8-16)14-21-11-10-15-6-4-5-9-18(15)20(21)24/h1-11,17H,12-14H2
• InChIKey: PJHXQAQLFNZLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]isoquinolin-1-one
• 别名: 2-[2-oxo-2-(3-phenoxyazetidin-1-yl)ethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.241583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1985903
• LogD (pH = 7.4): 2.1985903
• Log P: 2.1985903
• 摩尔折射率: 94.2861 cm^3
• 极化性: 35.903667 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.81
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4