N-butyl-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide

• ChemBase编号: 570500
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N(Cc2ncccc2)CCCC)c2nccnc2ccc1
• Canonical SMILES: CCCCN(C(=O)c1cccc2c1nccn2)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-2-3-13-23(14-15-7-4-5-10-20-15)19(24)16-8-6-9-17-18(16)22-12-11-21-17/h4-12H,2-3,13-14H2,1H3
• InChIKey: ZAKANMIDMOFPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-butyl-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide
• 别名: N-butyl-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4915648
• LogD (pH = 7.4): 2.509015
• Log P: 2.5092423
• 摩尔折射率: 92.1293 cm^3
• 极化性: 36.811356 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.78
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6