N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 789108
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H22N4O3/c26-20-13-16(15-5-1-2-6-17(15)24-20)21(27)23-14-19(18-7-3-4-8-22-18)25-9-11-28-12-10-25/h1-8,13,19H,9-12,14H2,(H,23,27)(H,24,26)
• InChIKey: OZMNUWMHFLKCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.368318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0092969
• LogD (pH = 7.4): 1.103983
• Log P: 1.105336
• 摩尔折射率: 106.7697 cm^3
• 极化性: 40.430714 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.19
• LOG S: -1.81
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5