[(3-phenoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 86009
• 分子式: C19H13ClN2O3
• 平均质量: 352.77112
• 单一同位素质量: 352.06146997
• SMILES: N(=C\c1cc(ccc1)Oc1ccccc1)/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H13ClN2O3/c20-18-17(10-5-11-21-18)19(23)25-22-13-14-6-4-9-16(12-14)24-15-7-2-1-3-8-15/h1-13H
• InChIKey: QPRXAIJSFUSEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-phenoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC传统名: [(3-phenoxyphenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• 别名: 2-chloro-3-[({[(3-phenoxyphenyl)methylene]amino}oxy)carbonyl]pyridine

登记号

• MDL号: MFCD00207796
• PubChem SID: 162073125
• PubChem CID: 5712422

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9991193
• LogD (pH = 7.4): 4.9991317
• Log P: 4.999132
• 摩尔折射率: 96.2357 cm^3
• 极化性: 36.44179 Å^3
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true