3-{[(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 693994
• 分子式: C25H25F3N2O3S
• 平均质量: 490.5378096
• 单一同位素质量: 490.15379833
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)cc2c(c3)CCC2)OCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1cc2cc3CCCc3cc2nc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N2O3S/c26-25(27,28)21-6-1-3-16(9-21)14-33-24-20(13-29-22-7-8-34(31,32)15-22)11-19-10-17-4-2-5-18(17)12-23(19)30-24/h1,3,6,9-12,22,29H,2,4-5,7-8,13-15H2
• InChIKey: XXBLHGHGPWNXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2-{[3-(trifluoromethyl)phenyl]methoxy}-6H,7H,8H-cyclopenta[g]quinolin-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[(2-{[3-(trifluoromethyl)benzyl]oxy}-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl)methyl]amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.92
• 极化表面积: 68.29 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.574015
• LogD (pH = 7.4): 4.184643
• Log P: 4.516126
• 摩尔折射率: 124.0225 cm^3
• 极化性: 48.824356 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 7