4-methyl-N-[3-(morpholin-4-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 848814
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCCCN1CCOCC1
• InChI: InChI=1S/C17H22N4O3/c1-20-14-6-3-2-5-13(14)19-15(17(20)23)16(22)18-7-4-8-21-9-11-24-12-10-21/h2-3,5-6H,4,7-12H2,1H3,(H,18,22)
• InChIKey: KFLZRUBOTBLURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(morpholin-4-yl)propyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(morpholin-4-yl)propyl]-3-oxoquinoxaline-2-carboxamide
• 别名: 4-methyl-N-(3-morpholin-4-ylpropyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8739195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2162149
• LogD (pH = 7.4): 0.17282009
• Log P: 0.32945275
• 摩尔折射率: 92.5433 cm^3
• 极化性: 34.480644 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5