[2-ethoxy-5-({6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenyl]methanol

• ChemBase编号: 507965
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12c([nH]c3c1cccc3C)CCN(C2)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C22H26N2O2/c1-3-26-21-8-7-16(11-17(21)14-25)12-24-10-9-20-19(13-24)18-6-4-5-15(2)22(18)23-20/h4-8,11,23,25H,3,9-10,12-14H2,1-2H3
• InChIKey: QHJWGFCPLSPSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenyl]methanol
• 别名: {2-ethoxy-5-[(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.662087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9163404
• LogD (pH = 7.4): 3.2721028
• Log P: 3.4142742
• 摩尔折射率: 106.6662 cm^3
• 极化性: 41.83164 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.44
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5