4-(chloromethyl)-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide

• ChemBase编号: 96199
• 分子式: C17H15ClF3N3O3
• 平均质量: 401.7675096
• 单一同位素质量: 401.0754037
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)NCCNC(=O)c1ccc(cc1)CCl)[O-]
• Canonical SMILES: ClCc1ccc(cc1)C(=O)NCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C17H15ClF3N3O3/c18-10-11-1-3-12(4-2-11)16(25)23-8-7-22-14-6-5-13(17(19,20)21)9-15(14)24(26)27/h1-6,9,22H,7-8,10H2,(H,23,25)
• InChIKey: PSWFDMMMQMFAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide
• IUPAC传统名: 4-(chloromethyl)-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)benzamide
• 别名: 4-(chloromethyl)-N-{2-[2-nitro-4-(trifluoromethyl)anilino]ethyl}benzamide

登记号

• MDL号: MFCD01764578
• PubChem SID: 162082848
• PubChem CID: 2781119

理论计算性质

• Acid pKa: 12.83975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3771358
• LogD (pH = 7.4): 4.3771358
• Log P: 4.3771358
• 摩尔折射率: 97.4812 cm^3
• 极化性: 34.403492 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true