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

• ChemBase编号: 753763
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1n[nH]c(c1)COC)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(Cc1nc(oc1C)c1ccc(s1)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-5-6-16(24-11)17-18-15(12(2)23-17)9-21(3)8-13-7-14(10-22-4)20-19-13/h5-7H,8-10H2,1-4H3,(H,19,20)
• InChIKey: MGZPFTQXBXDUGK-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.0596673
• LogD (pH = 7.4): 2.4820268
• Log P: 2.4912531
• 摩尔折射率: 106.2078 cm^3
• 极化性: 36.612915 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: 2.35
• LOG S: -2.73
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7