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

• ChemBase编号: 524795
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C19H21FN4O2/c1-12(16-7-8-21-11-22-16)24(3)10-17-13(2)26-19(23-17)14-5-6-15(20)18(9-14)25-4/h5-9,11-12H,10H2,1-4H3
• InChIKey: MISZQUXHEZZVBD-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)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.068176
• LogD (pH = 7.4): 2.5856752
• Log P: 2.598567
• 摩尔折射率: 106.9674 cm^3
• 极化性: 37.222675 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: 1.64
• LOG S: -2.61
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5