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

• ChemBase编号: 426657
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2cc(c(cc2)OC)O)nc2c(n1C)cccc2
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C27H26N4O2/c1-30-22-10-6-5-9-21(22)29-27(30)26-25-19(18-7-3-4-8-20(18)28-25)13-14-31(26)16-17-11-12-24(33-2)23(32)15-17/h3-12,15,26,28,32H,13-14,16H2,1-2H3
• InChIKey: DMHMYVVYHGRLIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.851662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6351933
• LogD (pH = 7.4): 4.752778
• Log P: 4.756061
• 摩尔折射率: 129.4231 cm^3
• 极化性: 52.07615 Å^3
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -5.54
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 3