N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 427148
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-22(9-8-15-20-18(26-21-15)12-6-7-12)17(25)11-23-14-5-3-2-4-13(14)19-10-16(23)24/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: GHKHNEYGEZKGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.297293
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3317287
• LogD (pH = 7.4): 1.3317382
• Log P: 1.3317384
• 摩尔折射率: 96.5597 cm^3
• 极化性: 35.09404 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.92
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6