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

• ChemBase编号: 385910
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1cccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N2O4/c1-29-22-9-5-7-20(25(22)30-2)24-23-19(18-6-3-4-8-21(18)26-23)12-13-27(24)14-16-10-11-17(15-28)31-16/h3-11,24,26,28H,12-15H2,1-2H3
• InChIKey: DBHQKNAIZVXGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.069234
• LogD (pH = 7.4): 3.373894
• Log P: 3.379563
• 摩尔折射率: 119.7804 cm^3
• 极化性: 47.15602 Å^3
• 极化表面积: 70.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.37
• 极化表面积: 70.86 Å^2
• 可自由旋转的化学键: 4