6-ethoxy-3-[(3-ethylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 376935
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(NCC1)CC
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCNC(C1)CC
• InChI: InChI=1S/C18H25N3O2/c1-3-15-12-21(8-7-19-15)11-14-9-13-10-16(23-4-2)5-6-17(13)20-18(14)22/h5-6,9-10,15,19H,3-4,7-8,11-12H2,1-2H3,(H,20,22)
• InChIKey: IPQQAAFKJBHFMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2275722
• LogD (pH = 7.4): -0.02854904
• Log P: 2.022974
• 摩尔折射率: 94.0478 cm^3
• 极化性: 35.725533 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5