2-[methyl({[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 629439
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN(CCO)C)c1sccc1
• Canonical SMILES: OCCN(Cc1cc2cc3CCCc3cc2nc1c1cccs1)C
• InChI: InChI=1S/C20H22N2OS/c1-22(7-8-23)13-17-11-16-10-14-4-2-5-15(14)12-18(16)21-20(17)19-6-3-9-24-19/h3,6,9-12,23H,2,4-5,7-8,13H2,1H3
• InChIKey: JPZKCOGTGMBPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl})amino]ethanol
• 别名: 2-(methyl{[2-(2-thienyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.593183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0103648
• LogD (pH = 7.4): 2.6139574
• Log P: 4.2001047
• 摩尔折射率: 99.3496 cm^3
• 极化性: 40.777813 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.38
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5