N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]quinoxaline-6-carboxamide

• ChemBase编号: 629638
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: C(=O)(c1cc2nccnc2cc1)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H17N3O2S/c21-10-13(7-12-3-6-23-11-12)9-20-17(22)14-1-2-15-16(8-14)19-5-4-18-15/h1-6,8,11,13,21H,7,9-10H2,(H,20,22)
• InChIKey: JVKAGKBNTXETAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]quinoxaline-6-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.710701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5813726
• LogD (pH = 7.4): 1.5813904
• Log P: 1.5813906
• 摩尔折射率: 88.8014 cm^3
• 极化性: 35.115635 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 1.31
• LOG S: -2.71
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6