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

• ChemBase编号: 252743
• 分子式: C12H15ClN2O2S
• 平均质量: 286.7777
• 单一同位素质量: 286.05427641
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)N)NC(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1sc2c(c1C(=O)N)CCCC2
• InChI: InChI=1S/C12H15ClN2O2S/c13-6-5-9(16)15-12-10(11(14)17)7-3-1-2-4-8(7)18-12/h1-6H2,(H2,14,17)(H,15,16)
• InChIKey: YDSIFVWHBFYNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(3-chloropropanamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-[(3-chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD01124457
• PubChem SID: 164308653
• PubChem CID: 1666398

理论计算性质

• Acid pKa: 10.442562
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0170798
• LogD (pH = 7.4): 3.0167108
• Log P: 3.0170846
• 摩尔折射率: 73.138 cm^3
• 极化性: 26.977152 Å^3
• 极化表面积: 72.19 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): 2.277

产品相关信息

• 纯度: 95%