3-(3-methoxyquinoxalin-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase编号: 625184
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCc1cc(=O)[nH]cn1)OC
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17N5O3/c1-25-17-14(21-12-4-2-3-5-13(12)22-17)6-7-15(23)18-9-11-8-16(24)20-10-19-11/h2-5,8,10H,6-7,9H2,1H3,(H,18,23)(H,19,20,24)
• InChIKey: XZGUOKVXKCAMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyquinoxalin-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-methoxyquinoxalin-2-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• 别名: 3-(3-methoxyquinoxalin-2-yl)-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.422308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22472893
• LogD (pH = 7.4): 0.22115217
• Log P: 0.22478816
• 摩尔折射率: 90.3915 cm^3
• 极化性: 35.49111 Å^3
• 极化表面积: 105.57 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: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.73
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 6