2-(3-{[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 597013
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1ccccc1OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H28N2O3/c1-31-25-12-5-3-10-23(25)27-26-22(21-9-2-4-11-24(21)28-26)13-14-29(27)18-19-7-6-8-20(17-19)32-16-15-30/h2-12,17,27-28,30H,13-16,18H2,1H3
• InChIKey: SCONMCJAVGMQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[1-(2-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.073593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7512019
• LogD (pH = 7.4): 4.4535685
• Log P: 4.476563
• 摩尔折射率: 126.9884 cm^3
• 极化性: 50.33969 Å^3
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -4.95
• 极化表面积: 57.72 Å^2
• 可自由旋转的化学键: 6