(5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 408722
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-15-5-4-8-21(24-15)23-22-19(18-6-2-3-7-20(18)25-22)11-12-26(23)13-16-9-10-17(14-27)28-16/h2-10,23,25,27H,11-14H2,1H3
• InChIKey: LHMOYASPQHXZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6985488
• LogD (pH = 7.4): 2.8401237
• Log P: 2.8422644
• 摩尔折射率: 108.8415 cm^3
• 极化性: 43.003384 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.71
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4