ethyl 2-(2-bromobutanamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 72408
• 分子式: C21H24BrNO3S
• 平均质量: 450.38916
• 单一同位素质量: 449.06602663
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OCC)NC(=O)C(Br)CC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(CC)Br)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C21H24BrNO3S/c1-3-16(22)19(24)23-20-18(21(25)26-4-2)15-11-10-14(12-17(15)27-20)13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3,(H,23,24)
• InChIKey: XUFBZUQBAGXDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-bromobutanamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-bromobutanamido)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-[(2-bromobutanoyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• PubChem SID: 162104326
• PubChem CID: 71300044

理论计算性质

• Acid pKa: 10.043999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.9873095
• LogD (pH = 7.4): 6.986386
• Log P: 6.9873214
• 摩尔折射率: 112.7791 cm^3
• 极化性: 42.5326 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT