N-[1-(cyclohex-1-en-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 548625
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)NC(C2=CCCCC2)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-12(13-7-3-2-4-8-13)20-18(22)16-11-19-17(21)15-10-6-5-9-14(15)16/h5-7,9-12H,2-4,8H2,1H3,(H,19,21)(H,20,22)
• InChIKey: QIXDLMPTFLNLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587801
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.435282
• LogD (pH = 7.4): 2.435258
• Log P: 2.435283
• 摩尔折射率: 87.0907 cm^3
• 极化性: 32.748596 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.78
• LOG S: -3.74
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 3