methyl 2-(2-chloropropanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase编号: 72367
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)OC)NC(=O)C(Cl)C
• Canonical SMILES: COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-8(15)12(17)16-13-11(14(18)19-2)9-6-4-3-5-7-10(9)20-13/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: IUSHBRNARLSWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloropropanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloropropanamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• 别名: Methyl 2-[(2-chloropropanoyl)amino]-5,6,7,8-tetra-hydro-4H-cyclohepta[b]thiophene-3-carboxylate

登记号

• PubChem SID: 162104285
• PubChem CID: 43470716

理论计算性质

• Acid pKa: 9.9841585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.946228
• LogD (pH = 7.4): 4.945168
• Log P: 4.9462414
• 摩尔折射率: 80.4804 cm^3
• 极化性: 30.39575 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

安全信息

• 保存注意事项: IRRITANT