N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 753311
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC(C1=CCCCC1)C)O
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-19(24)22-16-10-6-5-9-15(16)21-17/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H,20,23)(H,22,24)
• InChIKey: PIKMCILDANOMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1661546
• LogD (pH = 7.4): 3.166071
• Log P: 3.1661694
• 摩尔折射率: 92.8853 cm^3
• 极化性: 37.163864 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.62
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5