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

• ChemBase编号: 686222
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(c(o1)C)CN(CCc1c[nH]nc1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C16H20N4OS/c1-11-5-7-22-15(11)16-19-14(12(2)21-16)10-20(3)6-4-13-8-17-18-9-13/h5,7-9H,4,6,10H2,1-3H3,(H,17,18)
• InChIKey: SDZXAINNUDRPPD-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})[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44837874
• LogD (pH = 7.4): 2.1891468
• Log P: 2.7702253
• 摩尔折射率: 100.0253 cm^3
• 极化性: 33.994297 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.93
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6