2,3-dimethyl-6-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline

• ChemBase编号: 675108
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1CN1CCOCC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1nc2ccc(cc2nc1C)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C17H19N5O2/c1-11-12(2)19-15-9-13(3-4-14(15)18-11)17-20-16(21-24-17)10-22-5-7-23-8-6-22/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: LDQSWNDBKLTITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline
• 别名: 2,3-dimethyl-6-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6111848
• LogD (pH = 7.4): 1.6630658
• Log P: 1.6637688
• 摩尔折射率: 99.479 cm^3
• 极化性: 35.667538 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.22
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3