1-[3-(8-methoxyquinolin-5-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 738545
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c2c3c(nccc3)c(cc2)OC)c(N2CCOCC2)ccc(c1)C(=O)C
• Canonical SMILES: COc1ccc(c2c1nccc2)c1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C22H22N2O3/c1-15(25)16-5-7-20(24-10-12-27-13-11-24)19(14-16)17-6-8-21(26-2)22-18(17)4-3-9-23-22/h3-9,14H,10-13H2,1-2H3
• InChIKey: DLYIYCMKJBVHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(8-methoxyquinolin-5-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(8-methoxyquinolin-5-yl)-4-(morpholin-4-yl)phenyl]ethanone
• 别名: 1-[3-(8-methoxyquinolin-5-yl)-4-morpholin-4-ylphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.501242
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0669794
• LogD (pH = 7.4): 3.0676372
• Log P: 3.0676455
• 摩尔折射率: 105.4846 cm^3
• 极化性: 42.660606 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4