N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 513403
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(C1CCN(CC1)C)CCCOC)cc2
• Canonical SMILES: COCCCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O4/c1-22-9-6-14(7-10-22)23(8-3-11-27-2)19(26)13-4-5-15-16(12-13)21-18(25)17(24)20-15/h4-5,12,14H,3,6-11H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: ZLGKKHHOIDATRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.040216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.854847
• LogD (pH = 7.4): -1.0952994
• Log P: -0.16987233
• 摩尔折射率: 105.167 cm^3
• 极化性: 38.461327 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.89
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6