methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 503003
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1noc(c1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)Cc1noc(c1)C
• InChI: InChI=1S/C21H21N3OS/c1-14-6-4-7-16-11-17(12-24(3)13-18-10-15(2)25-23-18)21(22-20(14)16)19-8-5-9-26-19/h4-11H,12-13H2,1-3H3
• InChIKey: IWNRWRCXFDIVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2-oxazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-3-isoxazolyl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1221006
• LogD (pH = 7.4): 4.5758753
• Log P: 4.765994
• 摩尔折射率: 105.8994 cm^3
• 极化性: 42.75725 Å^3
• 极化表面积: 42.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.38
• 极化表面积: 42.16 Å^2