6-methoxy-3-[(3-oxo-4-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 611440
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-27-18-7-8-19-15(12-18)11-16(21(26)22-19)13-23-9-10-24(20(25)14-23)17-5-3-2-4-6-17/h2-8,11-12H,9-10,13-14H2,1H3,(H,22,26)
• InChIKey: JMTIYSJBJKPWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[(3-oxo-4-phenylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-[(3-oxo-4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 6-methoxy-3-[(3-oxo-4-phenylpiperazin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4234749
• LogD (pH = 7.4): 1.8581829
• Log P: 1.8678232
• 摩尔折射率: 105.1098 cm^3
• 极化性: 39.463127 Å^3
• 极化表面积: 61.88 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: 2.74
• LOG S: -4.19
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4