methyl 2-{3-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-oxopiperazin-1-yl}acetate

• ChemBase编号: 324604
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-18(24)22(12-17(23)26-3)9-8-21(13)11-15-10-14-6-4-5-7-16(14)20(2)19(15)25/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: XCJBCCLRLSPFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-oxopiperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{3-methyl-4-[(1-methyl-2-oxoquinolin-3-yl)methyl]-2-oxopiperazin-1-yl}acetate
• 别名: methyl {3-methyl-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2-oxopiperazin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24328023
• LogD (pH = 7.4): 0.40470684
• Log P: 0.42424378
• 摩尔折射率: 97.3325 cm^3
• 极化性: 37.359764 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5