{1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 79622
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: N(=C\1/C2(C(C(C1)CC2)(C)C)C)/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C\1/CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C16H19ClN2O2/c1-15(2)10-6-7-16(15,3)12(9-10)19-21-14(20)11-5-4-8-18-13(11)17/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: LEHSMHHXKJBPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino 2-chloropyridine-3-carboxylate
• IUPAC传统名: {1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino 2-chloropyridine-3-carboxylate
• 别名: 2-chloro-3-({[(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)amino]oxy}carbonyl)pyridine

登记号

• MDL号: MFCD00102135
• PubChem SID: 162044385
• PubChem CID: 5708558

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3660774
• LogD (pH = 7.4): 4.366082
• Log P: 4.366082
• 摩尔折射率: 81.8449 cm^3
• 极化性: 31.665756 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true