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

• ChemBase编号: 86104
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: s1c(nc(c1C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)C)N1CCOCC1
• Canonical SMILES: COc1cc(/C=C/C(=O)c2sc(nc2C)N2CCOCC2)cc(c1OC)OC
• InChI: InChI=1S/C20H24N2O5S/c1-13-19(28-20(21-13)22-7-9-27-10-8-22)15(23)6-5-14-11-16(24-2)18(26-4)17(12-14)25-3/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: XQHPOQHJVLAZKA-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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: 1-[4-methyl-2-(morpholin-4-yl)-1,3-thiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• 别名: 1-(4-methyl-2-morpholino-1,3-thiazol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00209097
• PubChem SID: 162073220
• PubChem CID: 5712484

理论计算性质

• Acid pKa: 15.8564625
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9136717
• LogD (pH = 7.4): 2.9137068
• Log P: 2.9137073
• 摩尔折射率: 108.827 cm^3
• 极化性: 40.958134 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true