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

• ChemBase编号: 233639
• 分子式: C13H16ClNO3S
• 平均质量: 301.78904
• 单一同位素质量: 301.05394206
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCC2
• InChI: InChI=1S/C13H16ClNO3S/c1-7(14)11(16)15-12-10(13(17)18-2)8-5-3-4-6-9(8)19-12/h7H,3-6H2,1-2H3,(H,15,16)
• InChIKey: UXOYXLFFOHUVJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04626525
• PubChem SID: 164289549
• PubChem CID: 3742184

理论计算性质

• Acid pKa: 9.984148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5016594
• LogD (pH = 7.4): 4.500599
• Log P: 4.5016727
• 摩尔折射率: 75.8794 cm^3
• 极化性: 28.571955 Å^3
• 极化表面积: 55.4 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): 4.047

产品相关信息

• 纯度: 95%