[(5-methoxy-1H-indol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine

• ChemBase编号: 359378
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(ncc(s1)CNCc1[nH]c2c(c1)cc(cc2)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C21H21N3OS/c1-14-5-3-4-6-19(14)21-23-13-18(26-21)12-22-11-16-9-15-10-17(25-2)7-8-20(15)24-16/h3-10,13,22,24H,11-12H2,1-2H3
• InChIKey: LYHZKQWQEZEBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-1H-indol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• IUPAC传统名: [(5-methoxy-1H-indol-2-yl)methyl]({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amine
• 别名: 1-(5-methoxy-1H-indol-2-yl)-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.994648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0398657
• LogD (pH = 7.4): 3.7711675
• Log P: 4.4465833
• 摩尔折射率: 116.4811 cm^3
• 极化性: 42.713387 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.67
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6