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

• ChemBase编号: 540343
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC)c1c(F)cccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C18H23FN2O2/c1-3-21(11-14-7-6-10-22-14)12-17-13(2)23-18(20-17)15-8-4-5-9-16(15)19/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
• InChIKey: JZJUVJXYXJVUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: ethyl({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: N-{[2-(2-fluorophenyl)-5-methyl-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): 1.0284177
• LogD (pH = 7.4): 2.6899927
• Log P: 3.0804365
• 摩尔折射率: 98.2589 cm^3
• 极化性: 34.227776 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: 3.34
• LOG S: -2.98
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5