N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 356550
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCCn1c(=O)cccc1C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H18N4O4/c1-11-4-2-5-15(23)22(11)9-3-8-19-16(24)12-6-7-13-14(10-12)21-18(26)17(25)20-13/h2,4-7,10H,3,8-9H2,1H3,(H,19,24)(H,20,25)(H,21,26)
• InChIKey: YPPUDLYMAPYGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032107
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.036955893
• LogD (pH = 7.4): 0.03600674
• Log P: 0.036968242
• 摩尔折射率: 100.5678 cm^3
• 极化性: 35.148754 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.97
• 极化表面积: 116.82 Å^2
• 可自由旋转的化学键: 5