(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 347655
• 分子式: C24H22N2O2S
• 平均质量: 402.50868
• 单一同位素质量: 402.14019895
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCC1Oc2c(OC1)cccc2)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H22N2O2S/c1-16-6-4-7-17-12-18(24(26-23(16)17)22-10-5-11-29-22)13-25-14-19-15-27-20-8-2-3-9-21(20)28-19/h2-12,19,25H,13-15H2,1H3
• InChIKey: JAITWOIFIHBYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[8-methyl-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): 2.2916477
• LogD (pH = 7.4): 3.6536653
• Log P: 5.387515
• 摩尔折射率: 114.6392 cm^3
• 极化性: 47.498306 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.48
• LOG S: -5.32
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5