propan-2-yl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 26876
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)OC(C)C
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-8(2)19-14(18)12-9-5-3-4-6-10(9)20-13(12)16-11(17)7-15/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: CQZKBYVOSQIULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: isopropyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Isopropyl 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester

登记号

• MDL号: MFCD03385896
• PubChem SID: 160990183
• PubChem CID: 2369637

理论计算性质

• Acid pKa: 10.031268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7062793
• LogD (pH = 7.4): 4.705328
• Log P: 4.7062917
• 摩尔折射率: 80.5529 cm^3
• 极化性: 30.39486 Å^3
• 极化表面积: 55.4 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

• 疏水性(logP): 4.356

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%