2-{2-[2-(2-methoxyethyl)morpholin-4-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 440275
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N2O4/c1-23-10-7-15-12-19(9-11-24-15)17(21)13-20-8-6-14-4-2-3-5-16(14)18(20)22/h2-6,8,15H,7,9-13H2,1H3
• InChIKey: BYHYOGSZLMPFQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.245832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5205495
• LogD (pH = 7.4): 0.5205495
• Log P: 0.5205495
• 摩尔折射率: 90.6863 cm^3
• 极化性: 34.40854 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.74
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5