but-3-yn-2-yl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate

• ChemBase编号: 96137
• 分子式: C11H8ClF3N2O2
• 平均质量: 292.6416296
• 单一同位素质量: 292.02263985
• SMILES: N(c1c(cc(nc1)Cl)C(F)(F)F)C(=O)OC(C#C)C
• Canonical SMILES: CC(OC(=O)Nc1cnc(cc1C(F)(F)F)Cl)C#C
• InChI: InChI=1S/C11H8ClF3N2O2/c1-3-6(2)19-10(18)17-8-5-16-9(12)4-7(8)11(13,14)15/h1,4-6H,2H3,(H,17,18)
• InChIKey: UECLUCGIYFCPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: but-3-yn-2-yl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate
• IUPAC传统名: but-3-yn-2-yl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate
• 别名: 1-methylprop-2-ynyl N-[6-chloro-4-(trifluoromethyl)pyridin-3-yl]carbamate

登记号

• MDL号: MFCD02180622
• PubChem SID: 162082786
• PubChem CID: 2781021

理论计算性质

• Acid pKa: 11.8707075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.959302
• LogD (pH = 7.4): 2.9592893
• Log P: 2.9593034
• 摩尔折射率: 64.2265 cm^3
• 极化性: 22.80606 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true