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

• ChemBase编号: 556440
• 分子式: C25H30N2O5S
• 平均质量: 470.5811
• 单一同位素质量: 470.18754307
• SMILES: S1(=O)(=O)CC(CC1)CNCc1c(nc2c(c1)cc(c(c2)OC)OC)OCc1ccc(cc1)C
• Canonical SMILES: COc1cc2nc(OCc3ccc(cc3)C)c(cc2cc1OC)CNCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C25H30N2O5S/c1-17-4-6-18(7-5-17)15-32-25-21(14-26-13-19-8-9-33(28,29)16-19)10-20-11-23(30-2)24(31-3)12-22(20)27-25/h4-7,10-12,19,26H,8-9,13-16H2,1-3H3
• InChIKey: PMHMCNLHVNIDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[({6,7-dimethoxy-2-[(4-methylphenyl)methoxy]quinolin-3-yl}methyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: ({6,7-dimethoxy-2-[(4-methylbenzyl)oxy]-3-quinolinyl}methyl)[(1,1-dioxidotetrahydro-3-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.23362717
• LogD (pH = 7.4): 1.9398445
• Log P: 2.9462197
• 摩尔折射率: 128.5324 cm^3
• 极化性: 51.86349 Å^3
• 极化表面积: 86.75 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.12
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7