N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)quinoxaline-5-carboxamide

• ChemBase编号: 705277
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(c1c2nccnc2ccc1)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cccc2c1nccn2)C(C)C
• InChI: InChI=1S/C17H19N5O2/c1-4-14-20-21-15(24-14)10-22(11(2)3)17(23)12-6-5-7-13-16(12)19-9-8-18-13/h5-9,11H,4,10H2,1-3H3
• InChIKey: KYFSWYAIGUVBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)quinoxaline-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylquinoxaline-5-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylquinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97313005
• LogD (pH = 7.4): 0.9731336
• Log P: 0.9731336
• 摩尔折射率: 89.4224 cm^3
• 极化性: 34.568417 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.75
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5