2-(2,6-dichlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

• ChemBase编号: 78970
• 分子式: C17H12Cl2N2O2
• 平均质量: 347.19538
• 单一同位素质量: 346.02758299
• SMILES: O1C2(C1c1c(cccc1Cl)Cl)C(=O)N(c1ccccc1)N=C2C
• Canonical SMILES: Clc1cccc(c1C1OC21C(=NN(C2=O)c1ccccc1)C)Cl
• InChI: InChI=1S/C17H12Cl2N2O2/c1-10-17(15(23-17)14-12(18)8-5-9-13(14)19)16(22)21(20-10)11-6-3-2-4-7-11/h2-9,15H,1H3
• InChIKey: PIUUUIBMRNBSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dichlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
• IUPAC传统名: 2-(2,6-dichlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
• 别名: 2-(2,6-dichlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

登记号

• MDL号: MFCD00112331
• PubChem SID: 162043733
• PubChem CID: 2774506

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3514314
• LogD (pH = 7.4): 4.3514314
• Log P: 4.3514314
• 摩尔折射率: 87.47 cm^3
• 极化性: 34.06611 Å^3
• 极化表面积: 45.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true