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

• ChemBase编号: 711710
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(nc(c(o1)C)CN(Cc1n[nH]cc1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1n[nH]cc1
• InChI: InChI=1S/C15H18N4OS/c1-10-5-7-21-14(10)15-17-13(11(2)20-15)9-19(3)8-12-4-6-16-18-12/h4-7H,8-9H2,1-3H3,(H,16,18)
• InChIKey: LKOWRDYPYCYJOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0794628
• LogD (pH = 7.4): 2.55199
• Log P: 2.563036
• 摩尔折射率: 94.7481 cm^3
• 极化性: 32.229877 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.62
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5