N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 639640
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1c(=O)cnc2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O3/c1-21-11-14(9-20-21)12-22(7-8-26-2)18(25)13-23-16-6-4-3-5-15(16)19-10-17(23)24/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: ALEFDKZLJIMNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.197275
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3492994
• LogD (pH = 7.4): 0.34938836
• Log P: 0.3493895
• 摩尔折射率: 109.8405 cm^3
• 极化性: 36.335888 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.19
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7