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

• ChemBase编号: 654738
• 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(Cc1c([nH]nc1C)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22N4O3S/c1-12-15(13(2)21-20-12)10-23(3)19(24)16-9-14(26-22-16)11-25-17-7-5-6-8-18(17)27-4/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: SBHWOWSRFIVLBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4934247
• LogD (pH = 7.4): 2.496207
• Log P: 2.4962428
• 摩尔折射率: 107.7532 cm^3
• 极化性: 39.78992 Å^3
• 极化表面积: 84.25 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: 1.71
• LOG S: -5.03
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6