N'-(3-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]butanediamide

• ChemBase编号: 467188
• 分子式: C15H16ClFN4O2
• 平均质量: 338.7645432
• 单一同位素质量: 338.09458167
• SMILES: n1c(c[nH]c1)CCNC(=O)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CCC(=O)Nc1ccc(c(c1)Cl)F)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H16ClFN4O2/c16-12-7-10(1-2-13(12)17)21-15(23)4-3-14(22)19-6-5-11-8-18-9-20-11/h1-2,7-9H,3-6H2,(H,18,20)(H,19,22)(H,21,23)
• InChIKey: DLNRAHRJXFACTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]butanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]succinamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-[2-(1H-imidazol-4-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.01353
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.33468667
• LogD (pH = 7.4): 1.0717597
• Log P: 1.1237867
• 摩尔折射率: 85.299 cm^3
• 极化性: 31.878326 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.85
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7