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

• ChemBase编号: 326641
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C26H26N2O3/c29-13-14-31-21-8-3-5-18(15-21)17-28-12-11-23-22-9-1-2-10-24(22)27-25(23)26(28)19-6-4-7-20(30)16-19/h1-10,15-16,26-27,29-30H,11-14,17H2
• InChIKey: PGBDCBBEXJUJGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386318
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6880605
• LogD (pH = 7.4): 4.30799
• Log P: 4.330669
• 摩尔折射率: 122.5061 cm^3
• 极化性: 48.419144 Å^3
• 极化表面积: 68.72 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: 4
• 质子供体: 3
• Log P: 3.96
• LOG S: -4.56
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 6