N-[1-(cyclohex-1-en-1-yl)ethyl]-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 404104
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)NC(C1=CCCCC1)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H22N2O2/c1-13(14-8-4-3-5-9-14)20-19(22)16-12-18(23-2)21-17-11-7-6-10-15(16)17/h6-8,10-13H,3-5,9H2,1-2H3,(H,20,22)
• InChIKey: NQDSTWOPOAGXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-methoxyquinoline-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-methoxyquinoline-4-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-2-methoxyquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8452272
• LogD (pH = 7.4): 3.8452356
• Log P: 3.8452356
• 摩尔折射率: 91.6679 cm^3
• 极化性: 36.080727 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.97
• LOG S: -4.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4