2-{1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 516633
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H21N5O4/c1-19-15(24)10-14-18(27)20-8-9-23(14)16(25)7-6-13-17(26)22-12-5-3-2-4-11(12)21-13/h2-5,14H,6-10H2,1H3,(H,19,24)(H,20,27)(H,22,26)
• InChIKey: DTFYSRAHPKKRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-3-oxo-2-piperazinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.038109
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7465241
• LogD (pH = 7.4): -0.74660814
• Log P: -0.7465094
• 摩尔折射率: 94.9279 cm^3
• 极化性: 38.0113 Å^3
• 极化表面积: 124.52 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: 6
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.35
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5