3-({[7-methyl-2-oxo-1-(2-phenoxyethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 730449
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)C)CCOc1ccccc1)CNC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H26N2O4S/c1-17-7-8-18-14-19(15-24-20-9-12-30(27,28)16-20)23(26)25(22(18)13-17)10-11-29-21-5-3-2-4-6-21/h2-8,13-14,20,24H,9-12,15-16H2,1H3
• InChIKey: BLQWRUZINVGJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-methyl-2-oxo-1-(2-phenoxyethyl)-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[7-methyl-2-oxo-1-(2-phenoxyethyl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-methyl-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12847514
• LogD (pH = 7.4): 1.4929814
• Log P: 1.8392409
• 摩尔折射率: 117.1034 cm^3
• 极化性: 46.049088 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.24
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7