{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 691057
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(c2sc(cc2)C)oc1C)C(C)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4OS/c1-12(2)24(10-17-14(4)22-23(7)15(17)5)11-18-16(6)25-20(21-18)19-9-8-13(3)26-19/h8-9,12H,10-11H2,1-7H3
• InChIKey: TXBKBTTZBPNHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0383408
• LogD (pH = 7.4): 3.5858612
• Log P: 3.8419938
• 摩尔折射率: 129.41 cm^3
• 极化性: 41.196106 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: 4.21
• LOG S: -4.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5