3-[(3-methylquinoxalin-2-yl)methyl]-1,3-diazinane-2,4-dione

• ChemBase编号: 752383
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: N1(C(=O)NCCC1=O)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: O=C1CCNC(=O)N1Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C14H14N4O2/c1-9-12(8-18-13(19)6-7-15-14(18)20)17-11-5-3-2-4-10(11)16-9/h2-5H,6-8H2,1H3,(H,15,20)
• InChIKey: INLLAOCRXOIYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylquinoxalin-2-yl)methyl]-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-[(3-methylquinoxalin-2-yl)methyl]-1,3-diazinane-2,4-dione
• 别名: 3-[(3-methylquinoxalin-2-yl)methyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.366257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27348387
• LogD (pH = 7.4): 0.27361393
• Log P: 0.27361608
• 摩尔折射率: 70.7165 cm^3
• 极化性: 28.711897 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.82
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2