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

• ChemBase编号: 528889
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: c1(C(=O)N(C(c2occc2)C)C)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C19H20N2O4S/c1-13(16-8-6-10-23-16)21(2)19(22)15-11-14(25-20-15)12-24-17-7-4-5-9-18(17)26-3/h4-11,13H,12H2,1-3H3
• InChIKey: YHOFJRCCMFYZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3379488
• LogD (pH = 7.4): 3.3379488
• Log P: 3.3379488
• 摩尔折射率: 101.1343 cm^3
• 极化性: 38.16389 Å^3
• 极化表面积: 68.71 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: 1.6
• LOG S: -3.28
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 7