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

• ChemBase编号: 251339
• 分子式: C18H19ClN2O3S
• 平均质量: 378.87306
• 单一同位素质量: 378.08049116
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)OC)CCCC2
• InChI: InChI=1S/C18H19ClN2O3S/c1-24-12-8-6-11(7-9-12)20-17(23)16-13-4-2-3-5-14(13)25-18(16)21-15(22)10-19/h6-9H,2-5,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DFZDSGDLXFNYBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01176785
• PubChem SID: 164307249
• PubChem CID: 7131699

理论计算性质

• Acid pKa: 10.102183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.213635
• LogD (pH = 7.4): 4.2128267
• Log P: 4.213645
• 摩尔折射率: 101.3569 cm^3
• 极化性: 37.376503 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 227 - 229°C
• 疏水性(logP): 4.299

产品相关信息

• 纯度: 95%