N-(3-hydroxypropyl)-4-methyl-3-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 423372
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1nc2ccccc2n(c1=O)C)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O3/c1-22-16-6-3-2-5-15(16)21-17(18(22)25)19(26)23(11-4-12-24)13-14-7-9-20-10-8-14/h2-3,5-10,24H,4,11-13H2,1H3
• InChIKey: RWOMCHBFKKRTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-4-methyl-3-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-4-methyl-3-oxo-N-(pyridin-4-ylmethyl)quinoxaline-2-carboxamide
• 别名: N-(3-hydroxypropyl)-4-methyl-3-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46008283
• LogD (pH = 7.4): 0.56806386
• Log P: 0.56968343
• 摩尔折射率: 99.0944 cm^3
• 极化性: 36.770466 Å^3
• 极化表面积: 86.1 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: 1
• Log P: -0.25
• LOG S: -1.57
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6