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

• ChemBase编号: 535861
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(onc1CCNC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H17N5O4/c23-14(10-4-5-11-12(8-10)20-16(25)15(24)19-11)18-7-6-13-21-17(26-22-13)9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,18,23)(H,19,24)(H,20,25)
• InChIKey: UCTOLMWSGNRHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.032083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2590237
• LogD (pH = 7.4): 1.2580593
• Log P: 1.2590362
• 摩尔折射率: 94.79 cm^3
• 极化性: 33.608536 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: -0.02
• LOG S: -3.08
• 极化表面积: 133.74 Å^2
• 可自由旋转的化学键: 5