2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole

• ChemBase编号: 512766
• 分子式: C23H23N3OS
• 平均质量: 389.51322
• 单一同位素质量: 389.15618337
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1nccs1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C23H23N3OS/c1-2-27-17-9-7-16(8-10-17)23-22-19(18-5-3-4-6-20(18)25-22)11-13-26(23)15-21-24-12-14-28-21/h3-10,12,14,23,25H,2,11,13,15H2,1H3
• InChIKey: UUAABNWPYCBABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-{[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• 别名: 1-(4-ethoxyphenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3020267
• LogD (pH = 7.4): 4.411513
• Log P: 4.4131036
• 摩尔折射率: 113.5169 cm^3
• 极化性: 44.957947 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.37
• LOG S: -5.12
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3