{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})methylamine

• ChemBase编号: 480859
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: n1c(oc(c1CN(Cc1n[nH]c(c1)COC)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1nc(oc1C)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H20F2N4O2/c1-11-17(9-24(2)8-15-7-16(10-25-3)23-22-15)21-18(26-11)12-4-13(19)6-14(20)5-12/h4-7H,8-10H2,1-3H3,(H,22,23)
• InChIKey: ASXGYCAAIQPCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})methylamine
• IUPAC传统名: {[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})methylamine
• 别名: 1-[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.781476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9093114
• LogD (pH = 7.4): 2.3439906
• Log P: 2.3536482
• 摩尔折射率: 104.6944 cm^3
• 极化性: 35.559513 Å^3
• 极化表面积: 67.18 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: 1
• Log P: 2.83
• LOG S: -3.25
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7