3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase编号: 279420
• 分子式: C15H18ClNO3S
• 平均质量: 327.82632
• 单一同位素质量: 327.06959212
• SMILES: S1(=O)(=O)CC(N(c2cc(c(cc2)C)C)C(=O)CCCl)C=C1
• Canonical SMILES: ClCCC(=O)N(C1C=CS(=O)(=O)C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H18ClNO3S/c1-11-3-4-13(9-12(11)2)17(15(18)5-7-16)14-6-8-21(19,20)10-14/h3-4,6,8-9,14H,5,7,10H2,1-2H3
• InChIKey: CBTPDHJCXJMPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• IUPAC传统名: 3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• 别名: 3-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl)propanamide

登记号

• MDL号: MFCD20233666
• PubChem SID: 164335330
• PubChem CID: 54595279

理论计算性质

• Acid pKa: 14.656142
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9724699
• LogD (pH = 7.4): 1.9724699
• Log P: 1.9724699
• 摩尔折射率: 84.033 cm^3
• 极化性: 33.006107 Å^3
• 极化表面积: 54.45 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

• 熔点: 122 - 124°C
• 疏水性(logP): 1.417

产品相关信息

• 纯度: 95%