N-(4-chloro-3-nitrophenyl)-2-[(2-chloro-6-methylphenyl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 86517
• 分子式: C18H13Cl2N3O3S
• 平均质量: 422.28512
• 单一同位素质量: 421.00546765
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)c1csc(n1)Cc1c(cccc1Cl)C)Cl)[O-]
• Canonical SMILES: O=C(c1csc(n1)Cc1c(C)cccc1Cl)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C18H13Cl2N3O3S/c1-10-3-2-4-13(19)12(10)8-17-22-15(9-27-17)18(24)21-11-5-6-14(20)16(7-11)23(25)26/h2-7,9H,8H2,1H3,(H,21,24)
• InChIKey: ODONYYCPHPQEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-nitrophenyl)-2-[(2-chloro-6-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(4-chloro-3-nitrophenyl)-2-[(2-chloro-6-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(2-chloro-6-methylbenzyl)-N-(4-chloro-3-nitrophenyl)-1,3-thiazole-4-carboxamide

登记号

• MDL号: MFCD02090447
• PubChem SID: 162073633
• PubChem CID: 44119086

理论计算性质

• Acid pKa: 8.137994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.727723
• LogD (pH = 7.4): 5.6596947
• Log P: 5.728673
• 摩尔折射率: 107.566 cm^3
• 极化性: 39.610256 Å^3
• 极化表面积: 87.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false