1-(4-chlorophenyl)-3-{2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl}prop-2-en-1-one

• ChemBase编号: 86043
• 分子式: C19H13ClN2O4S
• 平均质量: 400.83552
• 单一同位素质量: 400.02845559
• SMILES: [N+](=O)(c1c(onc1C)/C=C/c1c(/C=C/C(=O)c2ccc(cc2)Cl)ccs1)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/c1ccsc1/C=C/c1onc(c1[N+](=O)[O-])C
• InChI: InChI=1S/C19H13ClN2O4S/c1-12-19(22(24)25)17(26-21-12)8-9-18-14(10-11-27-18)4-7-16(23)13-2-5-15(20)6-3-13/h2-11H,1H3
• InChIKey: KVBGAGAJADBEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-{2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl}prop-2-en-1-one
• IUPAC传统名: 1-(4-chlorophenyl)-3-{2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl}prop-2-en-1-one
• 别名: 1-(4-chlorophenyl)-3-{2-[2-(3-methyl-4-nitroisoxazol-5-yl)vinyl]-3-thienyl}prop-2-en-1-one

登记号

• MDL号: MFCD00098352
• PubChem SID: 162073159
• PubChem CID: 6015048

理论计算性质

• Acid pKa: 16.255442
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1029925
• LogD (pH = 7.4): 5.1029935
• Log P: 5.1029935
• 摩尔折射率: 107.2622 cm^3
• 极化性: 38.73468 Å^3
• 极化表面积: 88.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false