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

• ChemBase编号: 651263
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccccc1SC)CCn1cccn1
• InChI: InChI=1S/C19H22N4O3S/c1-3-22(11-12-23-10-6-9-20-23)19(24)16-13-15(26-21-16)14-25-17-7-4-5-8-18(17)27-2/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: FMGOPHWWUUXPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7229104
• LogD (pH = 7.4): 2.7230413
• Log P: 2.723043
• 摩尔折射率: 117.453 cm^3
• 极化性: 39.94784 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.53
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7