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

• ChemBase编号: 817845
• 分子式: C19H21N3O3S2
• 平均质量: 403.51834
• 单一同位素质量: 403.10243355
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C19H21N3O3S2/c1-12-11-27-18(20-12)13(2)22(3)19(23)15-9-14(25-21-15)10-24-16-7-5-6-8-17(16)26-4/h5-9,11,13H,10H2,1-4H3
• InChIKey: UQDLNYZBZOTOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-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): 3.2930944
• LogD (pH = 7.4): 3.2932193
• Log P: 3.2932208
• 摩尔折射率: 107.9454 cm^3
• 极化性: 40.85097 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.32
• LOG S: -4.89
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6