5-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 515260
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C2CCCCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H27N3OS/c1-14-22(28-15(2)24-14)23(27)26-13-12-18-17-10-6-7-11-19(17)25-20(18)21(26)16-8-4-3-5-9-16/h6-7,10-11,16,21,25H,3-5,8-9,12-13H2,1-2H3
• InChIKey: LLMJALZMJAXCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2739925
• LogD (pH = 7.4): 4.2740793
• Log P: 4.2740803
• 摩尔折射率: 113.2559 cm^3
• 极化性: 44.380215 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2