methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 650168
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1c(oc(c1CN(Cc1onc(c1)C)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1onc(c1)C
• InChI: InChI=1S/C15H17N3O2S/c1-10-7-12(20-17-10)8-18(3)9-13-11(2)19-15(16-13)14-5-4-6-21-14/h4-7H,8-9H2,1-3H3
• InChIKey: SDRWJEKREPVLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1944426
• LogD (pH = 7.4): 2.044731
• Log P: 2.0798752
• 摩尔折射率: 92.4527 cm^3
• 极化性: 31.425016 Å^3
• 极化表面积: 55.3 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: 2.34
• LOG S: -2.81
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5