2-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 738314
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(CN2C(CC(=O)N)COCC2)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: NC(=O)CC1COCCN1Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c21-19(25)12-17-14-27-10-7-24(17)13-16-11-15-3-1-2-4-18(15)22-20(16)23-5-8-26-9-6-23/h1-4,11,17H,5-10,12-14H2,(H2,21,25)
• InChIKey: SLUPATCUDJDZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: 2-(4-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}morpholin-3-yl)acetamide
• 别名: 2-(4-{[2-(4-morpholinyl)-3-quinolinyl]methyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.080292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.035300687
• LogD (pH = 7.4): 1.2191613
• Log P: 1.3056182
• 摩尔折射率: 103.6895 cm^3
• 极化性: 40.98865 Å^3
• 极化表面积: 80.92 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: 1
• Log P: -1.6
• LOG S: -1.84
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 5