3-methyl-1-[(3E)-4-methylhex-3-en-1-yl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 359247
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC/C=C(/CC)\C
• Canonical SMILES: CC/C(=C/CCn1c(=O)c(C)nc2c1cccc2)/C
• InChI: InChI=1S/C16H20N2O/c1-4-12(2)8-7-11-18-15-10-6-5-9-14(15)17-13(3)16(18)19/h5-6,8-10H,4,7,11H2,1-3H3/b12-8+
• InChIKey: ILJBYRMWOFBZFV-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3E)-4-methylhex-3-en-1-yl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[(3E)-4-methylhex-3-en-1-yl]quinoxalin-2-one
• 别名: 3-methyl-1-[(3E)-4-methylhex-3-en-1-yl]quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1874804
• LogD (pH = 7.4): 3.1874971
• Log P: 3.1874974
• 摩尔折射率: 80.5447 cm^3
• 极化性: 29.68523 Å^3
• 极化表面积: 32.67 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.94
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4