3-{[({7-fluoro-2-[2-(phenylsulfanyl)ethoxy]quinolin-3-yl}methyl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 615033
• 分子式: C23H25FN2O3S2
• 平均质量: 460.5846032
• 单一同位素质量: 460.12906289
• SMILES: S1(=O)(=O)CC(CC1)CNCc1c(nc2c(c1)ccc(c2)F)OCCSc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCC1CCS(=O)(=O)C1)OCCSc1ccccc1
• InChI: InChI=1S/C23H25FN2O3S2/c24-20-7-6-18-12-19(15-25-14-17-8-11-31(27,28)16-17)23(26-22(18)13-20)29-9-10-30-21-4-2-1-3-5-21/h1-7,12-13,17,25H,8-11,14-16H2
• InChIKey: YNJNLORIFQFZIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({7-fluoro-2-[2-(phenylsulfanyl)ethoxy]quinolin-3-yl}methyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[({7-fluoro-2-[2-(phenylsulfanyl)ethoxy]quinolin-3-yl}methyl)amino]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-({7-fluoro-2-[2-(phenylthio)ethoxy]-3-quinolinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6532572
• LogD (pH = 7.4): 2.3668141
• Log P: 3.3366222
• 摩尔折射率: 123.2197 cm^3
• 极化性: 49.606503 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.83
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 9