N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 434686
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: N1c2cc(C(=O)N(CCc3c(ncs3)C)C)ccc2NCC1=O
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-14(23-9-18-10)5-6-20(2)16(22)11-3-4-12-13(7-11)19-15(21)8-17-12/h3-4,7,9,17H,5-6,8H2,1-2H3,(H,19,21)
• InChIKey: YZFKSQRALFRTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.867529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6184563
• LogD (pH = 7.4): 0.61878693
• Log P: 0.6187925
• 摩尔折射率: 92.4895 cm^3
• 极化性: 33.153458 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.08
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4