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

• ChemBase编号: 86103
• 分子式: C17H16Cl2N2O2S
• 平均质量: 383.29214
• 单一同位素质量: 382.03095412
• SMILES: s1c(nc(c1C(=O)/C=C/c1c(cc(cc1)Cl)Cl)C)N1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=C/C(=O)c1sc(nc1C)N1CCOCC1
• InChI: InChI=1S/C17H16Cl2N2O2S/c1-11-16(24-17(20-11)21-6-8-23-9-7-21)15(22)5-3-12-2-4-13(18)10-14(12)19/h2-5,10H,6-9H2,1H3
• InChIKey: RSZCKZXKIATMBM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00209096
• PubChem SID: 162073219
• PubChem CID: 6042510

理论计算性质

• Acid pKa: 15.36221
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5947747
• LogD (pH = 7.4): 4.59481
• Log P: 4.5948105
• 摩尔折射率: 99.047 cm^3
• 极化性: 37.16265 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