1-(dimethylamino)-5-(3-methyl-1-benzothiophen-2-yl)penta-1,4-dien-3-one

• ChemBase编号: 83224
• 分子式: C16H17NOS
• 平均质量: 271.37728
• 单一同位素质量: 271.10308517
• SMILES: s1c(c(c2ccccc12)C)/C=C/C(=O)/C=C/N(C)C
• Canonical SMILES: O=C(/C=C/c1sc2c(c1C)cccc2)/C=C/N(C)C
• InChI: InChI=1S/C16H17NOS/c1-12-14-6-4-5-7-16(14)19-15(12)9-8-13(18)10-11-17(2)3/h4-11H,1-3H3
• InChIKey: RZLJCDJVWAVLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-5-(3-methyl-1-benzothiophen-2-yl)penta-1,4-dien-3-one
• IUPAC传统名: 1-(dimethylamino)-5-(3-methyl-1-benzothiophen-2-yl)penta-1,4-dien-3-one
• 别名: 1-(dimethylamino)-5-(3-methylbenzo[b]thiophen-2-yl)penta-1,4-dien-3-one

登记号

• MDL号: MFCD00178904
• PubChem SID: 162070343
• PubChem CID: 5709126

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3142467
• LogD (pH = 7.4): 4.283141
• Log P: 4.3319254
• 摩尔折射率: 83.1286 cm^3
• 极化性: 31.976358 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true