N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-propyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 704607
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-3-9-22(12-16-19-8-10-21(16)2)18(24)14-11-13-6-4-5-7-15(13)20-17(14)23/h8,10-11H,3-7,9,12H2,1-2H3,(H,20,23)
• InChIKey: BANDTIBCGRBZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-propyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-oxo-N-propyl-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-N-propyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42690843
• LogD (pH = 7.4): 0.957724
• Log P: 0.9754896
• 摩尔折射率: 94.2228 cm^3
• 极化性: 35.16891 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.28
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5