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

• ChemBase编号: 616829
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(CC1OCCC1)CC)C
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(s1)C)CC1CCCO1
• InChI: InChI=1S/C17H24N2O2S/c1-4-19(10-14-6-5-9-20-14)11-15-13(3)21-17(18-15)16-8-7-12(2)22-16/h7-8,14H,4-6,9-11H2,1-3H3
• InChIKey: ZPKYYTYTOHGMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ethyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: N-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3148469
• LogD (pH = 7.4): 2.9740827
• Log P: 3.3607433
• 摩尔折射率: 99.9887 cm^3
• 极化性: 35.001846 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.24
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5