2-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 854255
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-20-17(23)10-15-18(24)21-8-9-22(15)11-14-6-7-16(25-14)12-2-4-13(19)5-3-12/h2-7,15H,8-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VTYALEKZFXHSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[5-(4-chlorophenyl)-2-furyl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.782348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27073312
• LogD (pH = 7.4): 1.1724682
• Log P: 1.213038
• 摩尔折射率: 94.8928 cm^3
• 极化性: 37.960766 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5