methyl 2-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 646030
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H21N3O5/c1-25-13-4-3-11-7-12(17(23)20-14(11)8-13)10-21-6-5-19-18(24)15(21)9-16(22)26-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: GDYWNHSXPFAGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.076876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34268695
• LogD (pH = 7.4): 0.050784703
• Log P: 0.05903515
• 摩尔折射率: 95.7339 cm^3
• 极化性: 36.231464 Å^3
• 极化表面积: 96.97 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 6