N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide

• ChemBase编号: 546725
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)c2nccnc2ccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cccc2c1nccn2)Cc1ccccn1
• InChI: InChI=1S/C21H18N4OS/c1-15-8-9-17(27-15)14-25(13-16-5-2-3-10-22-16)21(26)18-6-4-7-19-20(18)24-12-11-23-19/h2-12H,13-14H2,1H3
• InChIKey: RDCXGMJPIHQIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)quinoxaline-5-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-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): 3.4508963
• LogD (pH = 7.4): 3.4683313
• Log P: 3.4685588
• 摩尔折射率: 104.8145 cm^3
• 极化性: 41.27524 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.4
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5