phenyl N-(3-cyano-4,5-dimethylthiophen-2-yl)carbamate

• ChemBase编号: 255418
• 分子式: C14H12N2O2S
• 平均质量: 272.32228
• 单一同位素质量: 272.06194863
• SMILES: c1(c(c(c(s1)C)C)C#N)NC(=O)Oc1ccccc1
• Canonical SMILES: N#Cc1c(NC(=O)Oc2ccccc2)sc(c1C)C
• InChI: InChI=1S/C14H12N2O2S/c1-9-10(2)19-13(12(9)8-15)16-14(17)18-11-6-4-3-5-7-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: ICTLCRJYSUBUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl N-(3-cyano-4,5-dimethylthiophen-2-yl)carbamate
• IUPAC传统名: phenyl N-(3-cyano-4,5-dimethylthiophen-2-yl)carbamate
• 别名: phenyl 3-cyano-4,5-dimethylthien-2-ylcarbamate

登记号

• MDL号: MFCD09971568
• PubChem SID: 164311328
• PubChem CID: 25658243

理论计算性质

• Acid pKa: 11.160679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4500213
• LogD (pH = 7.4): 4.4499507
• Log P: 4.450022
• 摩尔折射率: 74.407 cm^3
• 极化性: 27.669956 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.006

产品相关信息

• 纯度: 95%