N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase编号: 229035
• 分子式: C17H15F2NO4S
• 平均质量: 367.3671064
• 单一同位素质量: 367.06898541
• SMILES: C(=O)(Nc1ccc(SC(F)F)cc1)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C17H15F2NO4S/c1-23-15-8-11(9-21)2-7-14(15)24-10-16(22)20-12-3-5-13(6-4-12)25-17(18)19/h2-9,17H,10H2,1H3,(H,20,22)
• InChIKey: KEBUJXLZWICTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC传统名: N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-(4-formyl-2-methoxyphenoxy)acetamide
• 别名: N-(4-Difluoromethylsulfanyl-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

登记号

• MDL号: MFCD03653080
• PubChem SID: 164284945
• PubChem CID: 2376048

理论计算性质

• Acid pKa: 12.49746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9704618
• LogD (pH = 7.4): 3.9704585
• Log P: 3.9704618
• 摩尔折射率: 92.867 cm^3
• 极化性: 34.3144 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.071

产品相关信息

• 纯度: 95%