2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 738904
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C16H18N2O3/c19-15(17-7-3-10-21-11-9-17)12-18-8-6-13-4-1-2-5-14(13)16(18)20/h1-2,4-6,8H,3,7,9-12H2
• InChIKey: RBFXITOJYQITPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]isoquinolin-1-one
• 别名: 2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.270824
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5077579
• LogD (pH = 7.4): 0.5077579
• Log P: 0.5077579
• 摩尔折射率: 79.9726 cm^3
• 极化性: 30.021246 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.43
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2