N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 547722
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1c(noc1CCNC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H15N5O4/c22-14(17-6-5-12-20-13(21-25-12)8-1-2-8)9-3-4-10-11(7-9)19-16(24)15(23)18-10/h3-4,7-8H,1-2,5-6H2,(H,17,22)(H,18,23)(H,19,24)
• InChIKey: DFXWZXNUKGYKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032082
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8387844
• LogD (pH = 7.4): 0.83782005
• Log P: 0.8387969
• 摩尔折射率: 90.189 cm^3
• 极化性: 31.786818 Å^3
• 极化表面积: 126.22 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: 3
• Log P: -0.97
• LOG S: -2.17
• 极化表面积: 133.74 Å^2
• 可自由旋转的化学键: 5