N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 517363
• 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)N(CCc1cn(nc1)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-22(9-8-14-11-20-23(2)12-14)19(24)16-10-15(26-21-16)13-25-17-6-4-5-7-18(17)27-3/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: JUIPTCANRLGDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5775466
• LogD (pH = 7.4): 2.5776472
• Log P: 2.5776484
• 摩尔折射率: 117.983 cm^3
• 极化性: 39.867847 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 0.97
• LOG S: -4.53
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7