propyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate

• ChemBase编号: 26501
• 分子式: C18H29NO2S
• 平均质量: 323.49336
• 单一同位素质量: 323.19190017
• SMILES: c1(c(sc2c1CCCCCCCCCC2)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCCCCCCCCC2
• InChI: InChI=1S/C18H29NO2S/c1-2-13-21-18(20)16-14-11-9-7-5-3-4-6-8-10-12-15(14)22-17(16)19/h2-13,19H2,1H3
• InChIKey: OQJYPWIEDHASEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• IUPAC传统名: propyl 2-amino-4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-3-carboxylate
• 别名: Propyl 2-amino-4,5,6,7,8,9,10,11,12,13-decahydro-cyclododeca[b]thiophene-3-carboxylate

登记号

• MDL号: MFCD01993636
• PubChem SID: 160989808
• PubChem CID: 5146182

理论计算性质

• Acid pKa: 18.616964
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.875671
• LogD (pH = 7.4): 6.875671
• Log P: 6.875671
• 摩尔折射率: 93.3483 cm^3
• 极化性: 35.756306 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false