3-[({7-fluoro-1-[(3-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 617937
• 分子式: C22H23FN2O4S
• 平均质量: 430.4924232
• 单一同位素质量: 430.13625645
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC1CS(=O)(=O)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)c(CNC2CCS(=O)(=O)C2)cc2c1cc(F)cc2
• InChI: InChI=1S/C22H23FN2O4S/c1-29-20-4-2-3-15(9-20)13-25-21-11-18(23)6-5-16(21)10-17(22(25)26)12-24-19-7-8-30(27,28)14-19/h2-6,9-11,19,24H,7-8,12-14H2,1H3
• InChIKey: OEHZSZJVNIUSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({7-fluoro-1-[(3-methoxyphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({7-fluoro-1-[(3-methoxyphenyl)methyl]-2-oxoquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-fluoro-1-(3-methoxybenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57005495
• LogD (pH = 7.4): 1.0487422
• Log P: 1.3912737
• 摩尔折射率: 112.8022 cm^3
• 极化性: 43.96821 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.71
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 5