N-(furan-2-ylmethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 392313
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: C1(CC(=O)N(Cc2sccc2)Cc2occc2)N(C(C)C)CCNC1=O
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(Cc1cccs1)Cc1ccco1)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)22-8-7-20-19(24)17(22)11-18(23)21(12-15-5-3-9-25-15)13-16-6-4-10-26-16/h3-6,9-10,14,17H,7-8,11-13H2,1-2H3,(H,20,24)
• InChIKey: IQYYBOZYNNWGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-(2-furylmethyl)-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.771546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32258058
• LogD (pH = 7.4): 1.5711716
• Log P: 1.6761804
• 摩尔折射率: 100.6409 cm^3
• 极化性: 38.9392 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7