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

• ChemBase编号: 458746
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: n1c(cc(o1)CN(Cc1sccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H15N3OS/c1-18(11-14-5-3-7-20-14)10-13-8-15(17-19-13)12-4-2-6-16-9-12/h2-9H,10-11H2,1H3
• InChIKey: XFISVTARBHYFSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3274901
• LogD (pH = 7.4): 2.0809622
• Log P: 2.6519468
• 摩尔折射率: 80.03 cm^3
• 极化性: 31.661198 Å^3
• 极化表面积: 42.16 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: 1.7
• LOG S: -1.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5