2-(4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 615902
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CC(OCC1)CCO)c1cc(ccc1)C
• Canonical SMILES: OCCC1OCCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-18-4-2-7-21(12-18)26-23(16-28-9-11-30-24(17-28)8-10-29)14-22-13-19-5-3-6-20(19)15-25(22)27-26/h2,4,7,12-15,24,29H,3,5-6,8-11,16-17H2,1H3
• InChIKey: HBIGWWNZTOLFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-morpholinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8871076
• LogD (pH = 7.4): 4.506964
• Log P: 4.837604
• 摩尔折射率: 121.111 cm^3
• 极化性: 49.40261 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.47
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5