2-chloroethyl N-(3-carbamoyl-4-methylthiophen-2-yl)carbamate

• ChemBase编号: 82161
• 分子式: C9H11ClN2O3S
• 平均质量: 262.71324
• 单一同位素质量: 262.0178909
• SMILES: N(c1c(c(cs1)C)C(=O)N)C(=O)OCCCl
• Canonical SMILES: Cc1csc(c1C(=O)N)NC(=O)OCCCl
• InChI: InChI=1S/C9H11ClN2O3S/c1-5-4-16-8(6(5)7(11)13)12-9(14)15-3-2-10/h4H,2-3H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: RGGHDFIQYJDXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloroethyl N-(3-carbamoyl-4-methylthiophen-2-yl)carbamate
• IUPAC传统名: 2-chloroethyl N-(3-carbamoyl-4-methylthiophen-2-yl)carbamate
• 别名: 2-chloroethyl N-[3-(aminocarbonyl)-4-methyl-2-thienyl]carbamate

登记号

• MDL号: MFCD01313763
• PubChem SID: 162069280
• PubChem CID: 2778175

理论计算性质

• Acid pKa: 11.175261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8052359
• LogD (pH = 7.4): 1.8051677
• Log P: 1.8052368
• 摩尔折射率: 62.2732 cm^3
• 极化性: 23.063484 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true