3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 792003
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)C)CCOc1ccccc1)CNC1CC(OCC1)(C)C
• Canonical SMILES: Cc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H32N2O3/c1-19-9-10-20-16-21(18-27-22-11-13-31-26(2,3)17-22)25(29)28(24(20)15-19)12-14-30-23-7-5-4-6-8-23/h4-10,15-16,22,27H,11-14,17-18H2,1-3H3
• InChIKey: IUHYJYQCLQJTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-7-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): 0.609542
• LogD (pH = 7.4): 1.9418678
• Log P: 3.7174952
• 摩尔折射率: 124.0849 cm^3
• 极化性: 48.100918 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.07
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7