N-amino-3-(2,6-dichlorophenyl)-N,5-dimethyl-N'-phenyl-1,2-oxazole-4-carboximidamide

• ChemBase编号: 81173
• 分子式: C18H16Cl2N4O
• 平均质量: 375.25184
• 单一同位素质量: 374.07011651
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/c1ccccc1)/N(N)C
• Canonical SMILES: CN(/C(=N\c1ccccc1)/c1c(C)onc1c1c(Cl)cccc1Cl)N
• InChI: InChI=1S/C18H16Cl2N4O/c1-11-15(18(24(2)21)22-12-7-4-3-5-8-12)17(23-25-11)16-13(19)9-6-10-14(16)20/h3-10H,21H2,1-2H3
• InChIKey: CFEDCCJXRYBGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-amino-3-(2,6-dichlorophenyl)-N,5-dimethyl-N'-phenyl-1,2-oxazole-4-carboximidamide
• IUPAC传统名: N-amino-3-(2,6-dichlorophenyl)-N,5-dimethyl-N'-phenyl-1,2-oxazole-4-carboximidamide
• 别名: N4,5-dimethyl-N''4-phenyl-3-(2,6-dichlorophenyl)isoxazole-4-carboximidohydrazide

登记号

• MDL号: MFCD00120721
• PubChem SID: 162068292
• PubChem CID: 2777015

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9173474
• LogD (pH = 7.4): 4.6017323
• Log P: 4.618117
• 摩尔折射率: 104.2283 cm^3
• 极化性: 39.327713 Å^3
• 极化表面积: 67.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true