6-ethoxy-3-[(4-propylpiperazin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 706355
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1cc2cc(OCC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H27N3O2/c1-3-7-21-8-10-22(11-9-21)14-16-12-15-13-17(24-4-2)5-6-18(15)20-19(16)23/h5-6,12-13H,3-4,7-11,14H2,1-2H3,(H,20,23)
• InChIKey: FSJUUCIAQVGZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.729283
• LogD (pH = 7.4): 0.95311475
• Log P: 2.3462548
• 摩尔折射率: 99.6723 cm^3
• 极化性: 37.568848 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.72
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6