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

• ChemBase编号: 72377
• 分子式: C15H20ClNO3S
• 平均质量: 329.8422
• 单一同位素质量: 329.08524219
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCCCC2
• InChI: InChI=1S/C15H20ClNO3S/c1-3-20-15(19)12-10-7-5-4-6-8-11(10)21-14(12)17-13(18)9(2)16/h9H,3-8H2,1-2H3,(H,17,18)
• InChIKey: FCOSMKNRFHIRSI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03030138
• PubChem SID: 162037372
• PubChem CID: 45496492

理论计算性质

• Acid pKa: 9.983518
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3030357
• LogD (pH = 7.4): 5.3019743
• Log P: 5.3030496
• 摩尔折射率: 85.229 cm^3
• 极化性: 32.221695 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: false

分子性质

理化性质

• 分配系数: 3.363

安全信息

• 保存注意事项: IRRITANT

产品相关信息

• 纯度: 95+%