N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 659226
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1CCNC(=O)c1cc2nc(c(nc2cc1)C)C)C1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-12-13(2)23-17-11-15(7-8-16(17)22-12)19(26)21-10-9-18-24-20(27-25-18)14-5-3-4-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,21,26)
• InChIKey: AHNSICYQCAOBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.807967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6665192
• LogD (pH = 7.4): 2.6665952
• Log P: 2.6665962
• 摩尔折射率: 101.0892 cm^3
• 极化性: 39.2023 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5