2-[4-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 373812
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-19-14-5-3-2-4-11(14)8-13(16(19)22)17(23)20-6-7-24-10-12(20)9-15(18)21/h8,12H,2-7,9-10H2,1H3,(H2,18,21)
• InChIKey: VCKOWUHQHYWVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: 2-[4-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)morpholin-3-yl]acetamide
• 别名: 2-{4-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.82
• 极化表面积: 94.63 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.833691
• LogD (pH = 7.4): -0.8336902
• Log P: -0.8336902
• 摩尔折射率: 89.4067 cm^3
• 极化性: 33.75343 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.946565
• 质子受体: 4