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

• ChemBase编号: 702088
• 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)CNCCOC)CCOc1ccccc1
• Canonical SMILES: COCCNCc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C21H23ClN2O3/c1-26-11-9-23-15-17-13-16-7-8-18(22)14-20(16)24(21(17)25)10-12-27-19-5-3-2-4-6-19/h2-8,13-14,23H,9-12,15H2,1H3
• InChIKey: HPXFEMZMHIGLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39106438
• LogD (pH = 7.4): 2.0974948
• Log P: 3.1028051
• 摩尔折射率: 107.3595 cm^3
• 极化性: 41.55323 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.55
• LOG S: -3.64
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 8