N-(cyclohex-1-en-1-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 388518
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c12C(C(=O)NCC3=CCCCC3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H22N2O3/c1-23-13-7-8-16-14(9-13)15(10-17(21)20-16)18(22)19-11-12-5-3-2-4-6-12/h5,7-9,15H,2-4,6,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MZRKZVFXQAMREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1836815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.785083
• LogD (pH = 7.4): 1.785083
• Log P: 1.785083
• 摩尔折射率: 90.1259 cm^3
• 极化性: 33.808853 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.33
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4