5,6-dimethoxy-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 699823
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CCCOCC1
• Canonical SMILES: COc1ccc2c(c1OC)ccn(c2=O)CC(=O)N1CCOCCC1
• InChI: InChI=1S/C18H22N2O5/c1-23-15-5-4-14-13(17(15)24-2)6-8-20(18(14)22)12-16(21)19-7-3-10-25-11-9-19/h4-6,8H,3,7,9-12H2,1-2H3
• InChIKey: GNQYFUZZQQTBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19241537
• LogD (pH = 7.4): 0.19241537
• Log P: 0.19241537
• 摩尔折射率: 92.899 cm^3
• 极化性: 35.102627 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4