(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 457415
• 分子式: C24H22N2O2S2
• 平均质量: 434.57368
• 单一同位素质量: 434.11226995
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCC1Oc2c(OC1)cccc2)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCC1COc2c(O1)cccc2)c1cccs1
• InChI: InChI=1S/C24H22N2O2S2/c1-29-19-9-8-16-11-17(24(26-20(16)12-19)23-7-4-10-30-23)13-25-14-18-15-27-21-5-2-3-6-22(21)28-18/h2-12,18,25H,13-15H2,1H3
• InChIKey: CYBRUZNVVDNVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[7-(methylthio)-2-(2-thienyl)-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): 2.4110382
• LogD (pH = 7.4): 3.783528
• Log P: 5.5023108
• 摩尔折射率: 122.3569 cm^3
• 极化性: 50.607338 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.54
• LOG S: -5.69
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5