2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26868
• 分子式: C12H15ClN2O2S
• 平均质量: 286.7777
• 单一同位素质量: 286.05427641
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)N)CCC(C2)C
• InChI: InChI=1S/C12H15ClN2O2S/c1-6-2-3-7-8(4-6)18-12(10(7)11(14)17)15-9(16)5-13/h6H,2-5H2,1H3,(H2,14,17)(H,15,16)
• InChIKey: LHOIRLRBNWOTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(2-chloroacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-[(Chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide; 2-(2-Chloro-acetylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide

登记号

• MDL号: MFCD02341112
• PubChem SID: 160990175
• PubChem CID: 3671991

理论计算性质

• Acid pKa: 10.187178
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0670824
• LogD (pH = 7.4): 3.066418
• Log P: 3.067091
• 摩尔折射率: 72.9872 cm^3
• 极化性: 26.979645 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.817

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%