N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 573607
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-10-14(2)23(21-13)9-8-20-19(24)16-11-15(26-22-16)12-25-17-6-4-5-7-18(17)27-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,24)
• InChIKey: NXCKTYJODHXUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.16082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.470511
• LogD (pH = 7.4): 2.4734461
• Log P: 2.4734905
• 摩尔折射率: 117.5489 cm^3
• 极化性: 39.792904 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.31
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7