diethyl [({4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}methyl)sulfanyl](sulfanylidene)phosphonite

• ChemBase编号: 86469
• 分子式: C16H21N2O4PS2
• 平均质量: 400.452701
• 单一同位素质量: 400.06803579
• SMILES: P(=S)(SCc1ccc(cc1)C(=O)Nc1noc(c1)C)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCc1ccc(cc1)C(=O)Nc1noc(c1)C)OCC
• InChI: InChI=1S/C16H21N2O4PS2/c1-4-20-23(24,21-5-2)25-11-13-6-8-14(9-7-13)16(19)17-15-10-12(3)22-18-15/h6-10H,4-5,11H2,1-3H3,(H,17,18,19)
• InChIKey: YWBTWVPRTZFQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [({4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}methyl)sulfanyl](sulfanylidene)phosphonite
• IUPAC传统名: diethyl ({4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}methyl)sulfanyl(sulfanylidene)phosphonite
• 别名: N1-(5-methylisoxazol-3-yl)-4-{[(diethoxyphosphorothioyl)thio]methyl}benzamide

登记号

• MDL号: MFCD00177437
• PubChem SID: 162073585
• PubChem CID: 2798992

理论计算性质

• Acid pKa: 8.418725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.186632
• LogD (pH = 7.4): 4.1494737
• Log P: 4.18713
• 摩尔折射率: 109.1371 cm^3
• 极化性: 41.09019 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true