3-(3-hydroxyquinoxalin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

• ChemBase编号: 649674
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1n[nH]c(c1)COC)C)O
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C18H21N5O3/c1-23(10-12-9-13(11-26-2)22-21-12)17(24)8-7-16-18(25)20-15-6-4-3-5-14(15)19-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: NCMINPKOPOBPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.96617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0924671
• LogD (pH = 7.4): 1.092403
• Log P: 1.0925199
• 摩尔折射率: 96.0676 cm^3
• 极化性: 37.852276 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.45
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7