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

• ChemBase编号: 465906
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C19H26N2O2/c1-4-21(12-16-9-7-11-22-16)13-18-15(3)23-19(20-18)17-10-6-5-8-14(17)2/h5-6,8,10,16H,4,7,9,11-13H2,1-3H3
• InChIKey: ANITZPPHHBSVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ethyl({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: N-{[5-methyl-2-(2-methylphenyl)-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): 1.3777007
• LogD (pH = 7.4): 3.0472748
• Log P: 3.451156
• 摩尔折射率: 103.0837 cm^3
• 极化性: 36.33983 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: 3.38
• LOG S: -3.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5