{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 592220
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1ccc2c(c1)nccn2)C)C
• InChI: InChI=1S/C22H21FN4O2/c1-14-20(26-22(29-14)16-5-6-17(23)21(11-16)28-3)13-27(2)12-15-4-7-18-19(10-15)25-9-8-24-18/h4-11H,12-13H2,1-3H3
• InChIKey: MPXZOSLKIBEBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• 别名: 1-[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4425658
• LogD (pH = 7.4): 2.9631135
• Log P: 3.1976738
• 摩尔折射率: 117.7238 cm^3
• 极化性: 42.878643 Å^3
• 极化表面积: 64.28 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: 2.92
• LOG S: -3.63
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5