N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine

• ChemBase编号: 458512
• 分子式: C26H32N2O3S
• 平均质量: 452.60888
• 单一同位素质量: 452.21336389
• SMILES: c1(nc2c(cc1CNC1CC(OCC1)(C)C)ccc(c2)SC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc(SC)ccc2cc1CNC1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C26H32N2O3S/c1-26(2)15-19(10-11-31-26)27-16-18-12-17-6-8-21(32-5)14-23(17)28-25(18)22-13-20(29-3)7-9-24(22)30-4/h6-9,12-14,19,27H,10-11,15-16H2,1-5H3
• InChIKey: LVTHHMGQUVGKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2,2-dimethyloxan-4-amine
• 别名: N-{[2-(2,5-dimethoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4737898
• LogD (pH = 7.4): 2.1652458
• Log P: 4.693537
• 摩尔折射率: 131.2093 cm^3
• 极化性: 54.10906 Å^3
• 极化表面积: 52.61 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: 3.93
• LOG S: -4.74
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 4