4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloropyridine-4-carboxylate

• ChemBase编号: 85975
• 分子式: C14H7Cl2N3O2S
• 平均质量: 352.19528
• 单一同位素质量: 350.96360284
• SMILES: n1nc(cs1)c1ccc(cc1)OC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)Oc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C14H7Cl2N3O2S/c15-12-5-9(6-13(16)17-12)14(20)21-10-3-1-8(2-4-10)11-7-22-19-18-11/h1-7H
• InChIKey: QCDMFEMYUSKMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloropyridine-4-carboxylate
• IUPAC传统名: 4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloropyridine-4-carboxylate
• 别名: 4-(1,2,3-thiadiazol-4-yl)phenyl 2,6-dichloroisonicotinate

登记号

• MDL号: MFCD00207761
• PubChem SID: 162073091
• PubChem CID: 2796993

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6872654
• LogD (pH = 7.4): 4.687266
• Log P: 4.687266
• 摩尔折射率: 86.4984 cm^3
• 极化性: 33.402317 Å^3
• 极化表面积: 64.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true