7-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 848803
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(=O)[nH]ccc2ccc(c1)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc2c(c1)c(=O)[nH]cc2)N1CCOCC1
• InChI: InChI=1S/C21H22N2O2/c1-15(23-10-12-25-13-11-23)16-2-4-17(5-3-16)19-7-6-18-8-9-22-21(24)20(18)14-19/h2-9,14-15H,10-13H2,1H3,(H,22,24)
• InChIKey: CDAVERRQIONXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 7-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2H-isoquinolin-1-one
• 别名: 7-[4-(1-morpholin-4-ylethyl)phenyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.760239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0656604
• LogD (pH = 7.4): 2.7246523
• Log P: 3.1109264
• 摩尔折射率: 100.608 cm^3
• 极化性: 39.466015 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.99
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3