methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 357110
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(n2nccc2)ccc1)C)c1cscc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccsc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H20N4OS/c1-15-19(22-20(25-15)17-7-10-26-14-17)13-23(2)12-16-5-3-6-18(11-16)24-9-4-8-21-24/h3-11,14H,12-13H2,1-2H3
• InChIKey: MFDNGJSRWWOFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.710322
• LogD (pH = 7.4): 3.3683753
• Log P: 3.753071
• 摩尔折射率: 115.1193 cm^3
• 极化性: 40.736137 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.47
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6