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

• ChemBase编号: 547741
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccccc1SC)C
• InChI: InChI=1S/C20H24N4O3S/c1-4-7-14-10-15(22-21-14)12-24(2)20(25)17-11-16(27-23-17)13-26-18-8-5-6-9-19(18)28-3/h5-6,8-11H,4,7,12-13H2,1-3H3,(H,21,22)
• InChIKey: VDJTXWBTZWUHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4132943
• LogD (pH = 7.4): 3.4134336
• Log P: 3.4134355
• 摩尔折射率: 111.7645 cm^3
• 极化性: 41.703835 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.76
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6