N-[2-(diethylamino)ethyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 440909
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1noc(c1)COc1ccccc1SC)C)CC
• InChI: InChI=1S/C19H27N3O3S/c1-5-22(6-2)12-11-21(3)19(23)16-13-15(25-20-16)14-24-17-9-7-8-10-18(17)26-4/h7-10,13H,5-6,11-12,14H2,1-4H3
• InChIKey: QTQKRFHRJOQODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-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): -0.33850157
• LogD (pH = 7.4): 1.2487737
• Log P: 2.8689146
• 摩尔折射率: 107.2283 cm^3
• 极化性: 40.575302 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6