3-(2-chlorophenyl)-1-[5-(3-cyclohexylprop-1-yn-1-yl)thiophen-2-yl]prop-2-en-1-one

• ChemBase编号: 82922
• 分子式: C22H21ClOS
• 平均质量: 368.91954
• 单一同位素质量: 368.10016397
• SMILES: s1c(ccc1C#CCC1CCCCC1)C(=O)/C=C/c1ccccc1Cl
• Canonical SMILES: O=C(c1ccc(s1)C#CCC1CCCCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C22H21ClOS/c23-20-12-5-4-10-18(20)13-15-21(24)22-16-14-19(25-22)11-6-9-17-7-2-1-3-8-17/h4-5,10,12-17H,1-3,7-9H2
• InChIKey: OQIFWXRPOFGDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[5-(3-cyclohexylprop-1-yn-1-yl)thiophen-2-yl]prop-2-en-1-one
• IUPAC传统名: 3-(2-chlorophenyl)-1-[5-(3-cyclohexylprop-1-yn-1-yl)thiophen-2-yl]prop-2-en-1-one
• 别名: 3-(2-chlorophenyl)-1-[5-(3-cyclohexylprop-1-ynyl)-2-thienyl]prop-2-en-1-one

登记号

• MDL号: MFCD02089779
• PubChem SID: 162070041
• PubChem CID: 5709067

理论计算性质

• Acid pKa: 15.286938
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.5730925
• LogD (pH = 7.4): 7.5730925
• Log P: 7.5730925
• 摩尔折射率: 104.7803 cm^3
• 极化性: 40.60919 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false