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

• ChemBase编号: 72363
• 分子式: C20H22ClNO3S
• 平均质量: 391.91158
• 单一同位素质量: 391.10089225
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C20H22ClNO3S/c1-3-25-20(24)17-15-10-9-14(13-7-5-4-6-8-13)11-16(15)26-19(17)22-18(23)12(2)21/h4-8,12,14H,3,9-11H2,1-2H3,(H,22,23)
• InChIKey: SVCCYEFMYXEENE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104130
• PubChem CID: 71299984

理论计算性质

• Acid pKa: 9.977232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.27929
• LogD (pH = 7.4): 6.278213
• Log P: 6.2793036
• 摩尔折射率: 105.2716 cm^3
• 极化性: 39.84047 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT