methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 863791
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(cc2c(n1)cccc2)CN(Cc1nc(sc1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccccc2nc1N1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H24N4OS/c1-15-21-18(14-26-15)13-23(2)12-17-11-16-5-3-4-6-19(16)22-20(17)24-7-9-25-10-8-24/h3-6,11,14H,7-10,12-13H2,1-2H3
• InChIKey: OESNQNGJEDIGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-[(2-morpholin-4-ylquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3180652
• LogD (pH = 7.4): 3.114379
• Log P: 3.1441007
• 摩尔折射率: 106.0781 cm^3
• 极化性: 41.581852 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.87
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5