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

• ChemBase编号: 529782
• 分子式: C25H30N2O2S
• 平均质量: 422.5829
• 单一同位素质量: 422.20279921
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNC1CC(OCC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H30N2O2S/c1-25(2)15-20(11-12-29-25)26-16-19-13-18-7-10-22(30-4)14-23(18)27-24(19)17-5-8-21(28-3)9-6-17/h5-10,13-14,20,26H,11-12,15-16H2,1-4H3
• InChIKey: KCCRZGWTJKVVSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6305422
• LogD (pH = 7.4): 2.3095758
• Log P: 4.8512087
• 摩尔折射率: 124.7461 cm^3
• 极化性: 51.626507 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.5
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4