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

• ChemBase编号: 328409
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1nccs1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C23H23N3O2S/c1-27-19-9-5-7-17(23(19)28-2)22-21-16(15-6-3-4-8-18(15)25-21)10-12-26(22)14-20-24-11-13-29-20/h3-9,11,13,22,25H,10,12,14H2,1-2H3
• InChIKey: YTEBOOZBUDCQQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.26945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8514793
• LogD (pH = 7.4): 3.8979976
• Log P: 3.8986242
• 摩尔折射率: 115.2315 cm^3
• 极化性: 45.61399 Å^3

Provided by Chembridge

• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.45