5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide

• ChemBase编号: 5649
• 分子式: C18H17BrClN3O2
• 平均质量: 422.70348
• 单一同位素质量: 421.01926648
• SMILES: Clc1cccc(NC(=O)c2ccc(o2)Br)c1N1CCN(CC1)CC#C
• Canonical SMILES: C#CCN1CCN(CC1)c1c(Cl)cccc1NC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
• InChIKey: MEFJFXHHHNDHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide
• 别名: 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

登记号

• PubChem SID: 99444492; 160969076
• PubChem CID: 44224261

理论计算性质

JChem

• Acid pKa: 9.56235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7978797
• LogD (pH = 7.4): 3.3636956
• Log P: 3.3817766
• 摩尔折射率: 104.2509 cm^3
• 极化性: 38.33693 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -3.79
• 溶解度: 6.88e-02 g/l

详细说明

DrugBank - DB08021

Drug information: experimental