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

• ChemBase编号: 397870
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cc(OC)ccc1F)CC1CCCO1
• InChI: InChI=1S/C19H25FN2O3/c1-4-22(11-15-6-5-9-24-15)12-18-13(2)25-19(21-18)16-10-14(23-3)7-8-17(16)20/h7-8,10,15H,4-6,9,11-12H2,1-3H3
• InChIKey: UXHSGAHRGWGATL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8736779
• LogD (pH = 7.4): 2.5341358
• Log P: 2.922765
• 摩尔折射率: 104.7221 cm^3
• 极化性: 36.759434 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.72
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5