[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

• ChemBase编号: 81511
• 分子式: C17H14Cl3N5O3
• 平均质量: 442.68376
• 单一同位素质量: 441.01622237
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)NC(=O)O/N=C/c1c(n(C)nc1C)Cl
• Canonical SMILES: O=C(Nc1c(C)onc1c1c(Cl)cccc1Cl)O/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H14Cl3N5O3/c1-8-10(16(20)25(3)23-8)7-21-28-17(26)22-14-9(2)27-24-15(14)13-11(18)5-4-6-12(13)19/h4-7H,1-3H3,(H,22,26)
• InChIKey: RVJYYYRKJGEHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• 别名: 4-{[({[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylene]amino}oxy)carbonyl]amino}-3-(2,6-dichlorophenyl)-5-methylisoxazole

登记号

• MDL号: MFCD00121980
• PubChem SID: 162068630
• PubChem CID: 9582169

理论计算性质

• Acid pKa: 11.038455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.429224
• LogD (pH = 7.4): 4.4292803
• Log P: 4.429377
• 摩尔折射率: 120.0133 cm^3
• 极化性: 41.094116 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true