N-(3-hydroxypropyl)-2,3-dimethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide

• ChemBase编号: 520281
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C(=O)(N(Cc1sccc1)CCCO)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1cccs1
• InChI: InChI=1S/C19H21N3O2S/c1-13-14(2)21-18-11-15(6-7-17(18)20-13)19(24)22(8-4-9-23)12-16-5-3-10-25-16/h3,5-7,10-11,23H,4,8-9,12H2,1-2H3
• InChIKey: FCARDZOWTFIQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2,3-dimethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2,3-dimethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
• 别名: N-(3-hydroxypropyl)-2,3-dimethyl-N-(2-thienylmethyl)quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8669478
• LogD (pH = 7.4): 1.8670224
• Log P: 1.8670233
• 摩尔折射率: 98.1654 cm^3
• 极化性: 38.641678 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6