1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase编号: 86102
• 分子式: C15H16N2O2S2
• 平均质量: 320.42974
• 单一同位素质量: 320.06531976
• SMILES: s1c(nc(c1C(=O)/C=C/c1cccs1)C)N1CCOCC1
• Canonical SMILES: O=C(c1sc(nc1C)N1CCOCC1)/C=C/c1cccs1
• InChI: InChI=1S/C15H16N2O2S2/c1-11-14(13(18)5-4-12-3-2-10-20-12)21-15(16-11)17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3
• InChIKey: RRYIHNJBQLAGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: 1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: 1-(4-methyl-2-morpholino-1,3-thiazol-5-yl)-3-(2-thienyl)prop-2-en-1-one

登记号

• MDL号: MFCD00209095
• PubChem SID: 162073218
• PubChem CID: 5712482

理论计算性质

• Acid pKa: 14.719189
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.299567
• LogD (pH = 7.4): 3.299602
• Log P: 3.2996025
• 摩尔折射率: 86.3273 cm^3
• 极化性: 32.04535 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true