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

• ChemBase编号: 313652
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C27H28N2O4/c1-31-23-13-17(14-24(32-2)27(23)33-3)16-29-12-11-21-20-9-4-5-10-22(20)28-25(21)26(29)18-7-6-8-19(30)15-18/h4-10,13-15,26,28,30H,11-12,16H2,1-3H3
• InChIKey: XZASUGLNIGRPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.42433
• LogD (pH = 7.4): 4.696025
• Log P: 4.7054286
• 摩尔折射率: 129.1402 cm^3
• 极化性: 50.97437 Å^3
• 极化表面积: 66.95 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: 4.21
• LOG S: -4.91
• 极化表面积: 66.95 Å^2
• 可自由旋转的化学键: 3