2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide

• ChemBase编号: 251638
• 分子式: C18H19ClN2O3S
• 平均质量: 378.87306
• 单一同位素质量: 378.08049116
• SMILES: c1(c(sc(c1C)c1ccccc1)NC(=O)CCl)C(=O)N1CCOCC1
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)N1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C18H19ClN2O3S/c1-12-15(18(23)21-7-9-24-10-8-21)17(20-14(22)11-19)25-16(12)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,20,22)
• InChIKey: ZZAHXZVBGVXCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]acetamide
• 别名: 2-chloro-N-[4-methyl-3-(morpholin-4-ylcarbonyl)-5-phenylthien-2-yl]acetamide

登记号

• MDL号: MFCD08444139
• PubChem SID: 164307548
• PubChem CID: 9291130

理论计算性质

• Acid pKa: 10.097083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5815723
• LogD (pH = 7.4): 3.5807548
• Log P: 3.5815828
• 摩尔折射率: 99.8477 cm^3
• 极化性: 38.59765 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.958

产品相关信息

• 纯度: 95%