3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 765533
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H23N3O3/c1-24-19-5-3-2-4-18(19)23-20(21(24)27)22(28)25-11-10-17(13-25)12-15-6-8-16(14-26)9-7-15/h2-9,17,26H,10-14H2,1H3
• InChIKey: AVUIITLNESZUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1-methylquinoxalin-2-one
• 别名: 3-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2748182
• LogD (pH = 7.4): 2.2748182
• Log P: 2.2748182
• 摩尔折射率: 109.0055 cm^3
• 极化性: 40.605152 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.75
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4