N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 605593
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCC1=CCCCC1
• InChI: InChI=1S/C18H24N2O2/c1-20-16-10-6-5-9-14(16)11-15(18(20)22)17(21)19-12-13-7-3-2-4-8-13/h7,11H,2-6,8-10,12H2,1H3,(H,19,21)
• InChIKey: OESWHVZZQMAJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.390887
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9799708
• LogD (pH = 7.4): 1.9799712
• Log P: 1.9799712
• 摩尔折射率: 89.6771 cm^3
• 极化性: 33.38716 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.71
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3