6-ethoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 540673
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H29N3O3/c1-2-26-18-5-6-20-16(13-18)12-17(21(25)22-20)14-23-7-9-24(10-8-23)15-19-4-3-11-27-19/h5-6,12-13,19H,2-4,7-11,14-15H2,1H3,(H,22,25)
• InChIKey: IBWQBAAYUPEQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77521396
• LogD (pH = 7.4): 0.9990618
• Log P: 1.8855135
• 摩尔折射率: 108.6544 cm^3
• 极化性: 41.21198 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.12
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 6