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

• ChemBase编号: 479937
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(on1)C1CCCC1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H18N4O2/c1-11-17(22)21(14-9-5-4-8-13(14)18-11)10-15-19-16(23-20-15)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3
• InChIKey: KCWSCCKOHDIINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-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): 2.6168222
• LogD (pH = 7.4): 2.616838
• Log P: 2.616838
• 摩尔折射率: 87.8518 cm^3
• 极化性: 31.993427 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: 1.66
• LOG S: -2.88
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3