N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 695262
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1nc2ccccc2[nH]c1=O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-8-9-14(26-13)12-23(11-10-22(2)3)19(25)17-18(24)21-16-7-5-4-6-15(16)20-17/h4-9H,10-12H2,1-3H3,(H,21,24)
• InChIKey: SJGPUUGQFJHPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.999683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2770077
• LogD (pH = 7.4): 2.032381
• Log P: 3.1308188
• 摩尔折射率: 106.943 cm^3
• 极化性: 38.98666 Å^3
• 极化表面积: 65.01 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: 1.98
• LOG S: -3.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6