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

• ChemBase编号: 757597
• 分子式: C24H25N3OS
• 平均质量: 403.5398
• 单一同位素质量: 403.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)Cc1sc(nc1)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(s1)C
• InChI: InChI=1S/C24H25N3OS/c1-15-12-17(8-9-22(15)28-3)24-23-20(19-6-4-5-7-21(19)26-23)10-11-27(24)14-18-13-25-16(2)29-18/h4-9,12-13,24,26H,10-11,14H2,1-3H3
• InChIKey: DWVDBDDGJPUOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 5-{[1-(4-methoxy-3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 1-(4-methoxy-3-methylphenyl)-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: 16.271545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.077735
• LogD (pH = 7.4): 4.7321305
• Log P: 4.7520547
• 摩尔折射率: 118.7073 cm^3
• 极化性: 46.6404 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: 4.84
• LOG S: -5.77
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3