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

• ChemBase编号: 592661
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(c2cscc2)oc1C)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1nc(oc1C)c1ccsc1)C
• InChI: InChI=1S/C19H26N4OS/c1-12(2)23(9-17-13(3)21-22(6)14(17)4)10-18-15(5)24-19(20-18)16-7-8-25-11-16/h7-8,11-12H,9-10H2,1-6H3
• InChIKey: YAQLJNLJNLLMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(thiophen-3-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-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-methyl-2-(3-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): 1.3774074
• LogD (pH = 7.4): 2.9347112
• Log P: 3.1994271
• 摩尔折射率: 124.5696 cm^3
• 极化性: 39.429443 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: 3.51
• LOG S: -3.86
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5