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

• ChemBase编号: 766420
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1nccs1
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3OS/c1-26-16-6-4-5-15(13-16)22-21-18(17-7-2-3-8-19(17)24-21)9-11-25(22)14-20-23-10-12-27-20/h2-8,10,12-13,22,24H,9,11,14H2,1H3
• InChIKey: MGZXSHCZNURROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9454336
• LogD (pH = 7.4): 4.054708
• Log P: 4.0562954
• 摩尔折射率: 108.7683 cm^3
• 极化性: 43.11259 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: 3.84
• LOG S: -4.5
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3