(1,4-dioxan-2-ylmethyl)({2-[(2-fluorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amine

• ChemBase编号: 624718
• 分子式: C23H25FN2O3S
• 平均质量: 428.5196032
• 单一同位素质量: 428.15699189
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCC1OCCOC1)OCc1c(F)cccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCC1COCCO1)OCc1ccccc1F
• InChI: InChI=1S/C23H25FN2O3S/c1-30-20-7-6-16-10-18(12-25-13-19-15-27-8-9-28-19)23(26-22(16)11-20)29-14-17-4-2-3-5-21(17)24/h2-7,10-11,19,25H,8-9,12-15H2,1H3
• InChIKey: WQKVPAJUWDHARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({2-[(2-fluorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({2-[(2-fluorophenyl)methoxy]-7-(methylsulfanyl)quinolin-3-yl}methyl)amine
• 别名: (1,4-dioxan-2-ylmethyl){[2-[(2-fluorobenzyl)oxy]-7-(methylthio)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7350112
• LogD (pH = 7.4): 3.4491735
• Log P: 4.415719
• 摩尔折射率: 117.3801 cm^3
• 极化性: 46.810036 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.14
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 7