3-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 346749
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC1CS(=O)(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNC3CCS(=O)(=O)C3)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O5S/c1-16-4-6-17(7-5-16)14-26-21-12-23(31-3)22(30-2)11-18(21)10-19(24(26)27)13-25-20-8-9-32(28,29)15-20/h4-7,10-12,20,25H,8-9,13-15H2,1-3H3
• InChIKey: SXUBCMCDTQVSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxoquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-6,7-dimethoxy-1-(4-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35613614
• LogD (pH = 7.4): 1.2622962
• Log P: 1.604322
• 摩尔折射率: 124.0902 cm^3
• 极化性: 48.571476 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.36
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5