3-[2-(2-methoxyethyl)morpholin-4-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 543300
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1CC(OCC1)CCOC)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: COCCC1OCCN(C1)C(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C17H24N2O4/c1-13-5-3-4-6-15(13)18-16(20)11-17(21)19-8-10-23-14(12-19)7-9-22-2/h3-6,14H,7-12H2,1-2H3,(H,18,20)
• InChIKey: BTGAXAKWBMILRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxyethyl)morpholin-4-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[2-(2-methoxyethyl)morpholin-4-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-[2-(2-methoxyethyl)morpholin-4-yl]-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.126514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1112664
• LogD (pH = 7.4): 1.1112655
• Log P: 1.1112664
• 摩尔折射率: 88.5755 cm^3
• 极化性: 33.59592 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.2
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6