1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 430850
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C14H14N4O2/c1-3-12-16-17-13(20-12)8-18-11-7-5-4-6-10(11)15-9(2)14(18)19/h4-7H,3,8H2,1-2H3
• InChIKey: GJCYQTVUCOVFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69568515
• LogD (pH = 7.4): 0.695701
• Log P: 0.6957012
• 摩尔折射率: 76.0033 cm^3
• 极化性: 27.210228 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.77
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3