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

• ChemBase编号: 348041
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-25-17-5-4-15-11-16(20(24)21-19(15)12-17)13-22-6-8-23(9-7-22)14-18-3-2-10-26-18/h4-5,11-12,18H,2-3,6-10,13-14H2,1H3,(H,21,24)
• InChIKey: RIXJRELLAQUGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1382111
• LogD (pH = 7.4): 0.63597685
• Log P: 1.5287056
• 摩尔折射率: 103.9058 cm^3
• 极化性: 39.37091 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 5