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

• ChemBase编号: 396182
• 分子式: C22H21N3S
• 平均质量: 359.48724
• 单一同位素质量: 359.14561869
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)Cc1nccs1
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3S/c1-15-5-4-6-16(13-15)22-21-18(17-7-2-3-8-19(17)24-21)9-11-25(22)14-20-23-10-12-26-20/h2-8,10,12-13,22,24H,9,11,14H2,1H3
• InChIKey: YJYLTOUCSFXIRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.47102
• LogD (pH = 7.4): 4.72301
• Log P: 4.727388
• 摩尔折射率: 107.3463 cm^3
• 极化性: 42.39095 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.19
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3