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

• ChemBase编号: 620409
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: n1c(oc(c1CN(Cc1nocc1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1ccon1
• InChI: InChI=1S/C14H15N3O2S/c1-10-12(9-17(2)8-11-5-6-18-16-11)15-14(19-10)13-4-3-7-20-13/h3-7H,8-9H2,1-2H3
• InChIKey: BQLSZUDJKKMPAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7636096
• LogD (pH = 7.4): 2.1033535
• Log P: 2.1099758
• 摩尔折射率: 87.4615 cm^3
• 极化性: 29.667385 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: 1.84
• LOG S: -1.94
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5