7-chloro-3-{[(3-hydroxypropyl)amino]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 518711
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCCCO)CCOc1ccccc1
• Canonical SMILES: OCCCNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c22-18-8-7-16-13-17(15-23-9-4-11-25)21(26)24(20(16)14-18)10-12-27-19-5-2-1-3-6-19/h1-3,5-8,13-14,23,25H,4,9-12,15H2
• InChIKey: QFUIGQJUIQNMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(3-hydroxypropyl)amino]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(3-hydroxypropyl)amino]methyl}-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(3-hydroxypropyl)amino]methyl}-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.933823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39329168
• LogD (pH = 7.4): 1.2154942
• Log P: 2.5196383
• 摩尔折射率: 107.4737 cm^3
• 极化性: 41.481052 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.01
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9