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

• ChemBase编号: 784510
• 分子式: C24H25ClN2O3S
• 平均质量: 456.9849
• 单一同位素质量: 456.12744135
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)cc2c(c3)CCC2)OCc2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1COc1nc2cc3CCCc3cc2cc1CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C24H25ClN2O3S/c25-22-7-2-1-4-18(22)14-30-24-20(13-26-21-8-9-31(28,29)15-21)11-19-10-16-5-3-6-17(16)12-23(19)27-24/h1-2,4,7,10-12,21,26H,3,5-6,8-9,13-15H2
• InChIKey: ZUGSPWYHCUQYPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3002229
• LogD (pH = 7.4): 3.910846
• Log P: 4.2423224
• 摩尔折射率: 122.8536 cm^3
• 极化性: 49.727573 Å^3
• 极化表面积: 68.29 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: 4.11
• LOG S: -5.84
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6