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

• ChemBase编号: 588740
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2oc(cc2)CO)nc2c(n1C)cccc2
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C25H24N4O2/c1-28-22-9-5-4-8-21(22)27-25(28)24-23-19(18-6-2-3-7-20(18)26-23)12-13-29(24)14-16-10-11-17(15-30)31-16/h2-11,24,26,30H,12-15H2,1H3
• InChIKey: ZMZYMWXMOGEMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7245655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2808537
• LogD (pH = 7.4): 3.4279468
• Log P: 3.4301953
• 摩尔折射率: 120.0633 cm^3
• 极化性: 48.24278 Å^3
• 极化表面积: 70.22 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: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -5.31
• 极化表面积: 70.22 Å^2
• 可自由旋转的化学键: 4