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

• ChemBase编号: 398584
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(c(c(cc1)OC)C)C)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1ccc(c(c1C)C)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H28N2O3/c1-16-17(2)24(30-3)11-10-20(16)26-25-22(21-6-4-5-7-23(21)27-25)12-13-28(26)14-18-8-9-19(15-29)31-18/h4-11,26-27,29H,12-15H2,1-3H3
• InChIKey: NQIIPQNKDZBKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(4-methoxy-2,3-dimethylphenyl)-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-2,3-dimethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(4-methoxy-2,3-dimethylphenyl)-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): 3.7069654
• LogD (pH = 7.4): 4.5313945
• Log P: 4.564077
• 摩尔折射率: 123.3996 cm^3
• 极化性: 48.186253 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: 4.53
• LOG S: -5.25
• 极化表面积: 61.63 Å^2
• 可自由旋转的化学键: 4