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

• ChemBase编号: 26968
• 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)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CCCCC2
• InChI: InChI=1S/C14H18ClNO3S/c1-2-19-14(18)12-9-6-4-3-5-7-10(9)20-13(12)16-11(17)8-15/h2-8H2,1H3,(H,16,17)
• InChIKey: BPXRKUOHWSBUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• 别名: Ethyl 2-[(chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD00782616
• PubChem SID: 160990275
• PubChem CID: 3472895

理论计算性质

• Acid pKa: 10.031933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.734273
• LogD (pH = 7.4): 4.733323
• Log P: 4.7342854
• 摩尔折射率: 80.7351 cm^3
• 极化性: 30.394848 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false