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

• ChemBase编号: 758760
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(onc1C)C)CN(Cc1c(nc2c(c1)cccc2)N1CCOCC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-19(16(2)27-23-15)14-24(3)13-18-12-17-6-4-5-7-20(17)22-21(18)25-8-10-26-11-9-25/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: LIFAQAGHNFXYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(morpholin-4-yl)quinolin-3-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-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): 1.3538691
• LogD (pH = 7.4): 2.7961876
• Log P: 2.9762483
• 摩尔折射率: 108.1344 cm^3
• 极化性: 41.555267 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.77
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5