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

• ChemBase编号: 388476
• 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(C2c1c(c(c(cc1)OC)C)C)Cc1nccs1
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C24H25N3OS/c1-15-16(2)21(28-3)9-8-17(15)24-23-19(18-6-4-5-7-20(18)26-23)10-12-27(24)14-22-25-11-13-29-22/h4-9,11,13,24,26H,10,12,14H2,1-3H3
• InChIKey: WUBHRGQNPDGWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8524003
• LogD (pH = 7.4): 5.079321
• Log P: 5.0831385
• 摩尔折射率: 118.8507 cm^3
• 极化性: 46.646202 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.37
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3