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

• ChemBase编号: 525415
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(nc(c(o1)C)CN(Cc1nocc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(Cc1nocc1)C
• InChI: InChI=1S/C17H18FN3O3/c1-11-16(10-21(2)9-12-6-7-23-20-12)19-17(24-11)14-5-4-13(22-3)8-15(14)18/h4-8H,9-10H2,1-3H3
• InChIKey: HPQGAOODLRBHCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9653122
• LogD (pH = 7.4): 2.3110647
• Log P: 2.3178585
• 摩尔折射率: 97.2512 cm^3
• 极化性: 33.194878 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.45
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 6