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

• ChemBase编号: 709318
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1ccc(c(c1)C)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N2O3/c1-16-13-17(7-10-23(16)29-2)25-24-21(20-5-3-4-6-22(20)26-24)11-12-27(25)14-18-8-9-19(15-28)30-18/h3-10,13,25-26,28H,11-12,14-15H2,1-2H3
• InChIKey: GEYCRQNVATTYPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4061635
• LogD (pH = 7.4): 4.0323787
• Log P: 4.050656
• 摩尔折射率: 118.3584 cm^3
• 极化性: 46.419838 Å^3
• 极化表面积: 61.63 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: 2
• Log P: 4.13
• LOG S: -5.08
• 极化表面积: 61.63 Å^2
• 可自由旋转的化学键: 4