(5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 759936
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N2O2/c1-16-6-2-3-7-19(16)24-23-21(20-8-4-5-9-22(20)25-23)12-13-26(24)14-17-10-11-18(15-27)28-17/h2-11,24-25,27H,12-15H2,1H3
• InChIKey: IMAGXEKKMFDPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(2-methylphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.72476
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1804483
• LogD (pH = 7.4): 4.158327
• Log P: 4.208327
• 摩尔折射率: 111.8952 cm^3
• 极化性: 43.928795 Å^3
• 极化表面积: 52.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.82
• 极化表面积: 52.4 Å^2