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

• ChemBase编号: 86105
• 分子式: C18H19BrN2O3S
• 平均质量: 423.32406
• 单一同位素质量: 422.02997548
• SMILES: s1c(nc(c1C(=O)/C=C/c1c(ccc(c1)Br)OC)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)c1sc(nc1C)N1CCOCC1)Br
• InChI: InChI=1S/C18H19BrN2O3S/c1-12-17(25-18(20-12)21-7-9-24-10-8-21)15(22)5-3-13-11-14(19)4-6-16(13)23-2/h3-6,11H,7-10H2,1-2H3
• InChIKey: SRGHYDVVXGXYFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00209098
• PubChem SID: 162073221
• PubChem CID: 6104767

理论计算性质

• Acid pKa: 15.296503
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.997767
• LogD (pH = 7.4): 3.997802
• Log P: 3.9978025
• 摩尔折射率: 103.5234 cm^3
• 极化性: 38.71471 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true