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

• ChemBase编号: 745761
• 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(C2c1cc(c(cc1)OC)C)Cc1nccs1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C23H23N3OS/c1-15-13-16(7-8-20(15)27-2)23-22-18(17-5-3-4-6-19(17)25-22)9-11-26(23)14-21-24-10-12-28-21/h3-8,10,12-13,23,25H,9,11,14H2,1-2H3
• InChIKey: BDORDMBSHXKZKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.427424
• LogD (pH = 7.4): 4.567602
• Log P: 4.569717
• 摩尔折射率: 113.8095 cm^3
• 极化性: 44.87973 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.21
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3