5-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 792158
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1sc(nc1)C
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C24H25N3O2S/c1-15-25-13-16(30-15)14-27-12-11-18-17-7-4-5-9-20(17)26-22(18)23(27)19-8-6-10-21(28-2)24(19)29-3/h4-10,13,23,26H,11-12,14H2,1-3H3
• InChIKey: CBVDBBFFBZDHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 5-{[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 1-(2,3-dimethoxyphenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.755686
• LogD (pH = 7.4): 4.0749063
• Log P: 4.0809617
• 摩尔折射率: 120.1293 cm^3
• 极化性: 47.374275 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.0
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3