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

• ChemBase编号: 543081
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C)C)C
• InChI: InChI=1S/C17H18N4O3S/c1-8(14-9(2)25-10(3)18-14)21(4)17(24)11-5-6-12-13(7-11)20-16(23)15(22)19-12/h5-8H,1-4H3,(H,19,22)(H,20,23)
• InChIKey: SYYGOYCGLZXFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.029352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7287309
• LogD (pH = 7.4): 1.7310174
• Log P: 1.7320265
• 摩尔折射率: 97.0967 cm^3
• 极化性: 35.013577 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.32
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3