1-(2,5-dihydro-1H-pyrrol-1-yl)-2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}ethan-1-one

• ChemBase编号: 752636
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(CC1N(Cc2nc3c(OC)cccc3cc2)CCOC1)N1CC=CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCOCC1CC(=O)N1CC=CC1
• InChI: InChI=1S/C21H25N3O3/c1-26-19-6-4-5-16-7-8-17(22-21(16)19)14-24-11-12-27-15-18(24)13-20(25)23-9-2-3-10-23/h2-8,18H,9-15H2,1H3
• InChIKey: PPBZJVMWCXGJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dihydro-1H-pyrrol-1-yl)-2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}ethan-1-one
• IUPAC传统名: 1-(2,5-dihydropyrrol-1-yl)-2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}ethanone
• 别名: 2-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}methyl)-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.909798
• LogD (pH = 7.4): 1.530493
• Log P: 1.5484607
• 摩尔折射率: 103.9569 cm^3
• 极化性: 41.450066 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5