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

• ChemBase编号: 544118
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C19H20N4O3/c1-21-18(24)10-16-19(25)22-8-9-23(16)12-14-6-7-17(26-14)15-5-3-2-4-13(15)11-20/h2-7,16H,8-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: JMZIEPBWPQMYJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.42506245
• LogD (pH = 7.4): 0.42942262
• Log P: 0.4650895
• 摩尔折射率: 95.8096 cm^3
• 极化性: 37.923843 Å^3
• 极化表面积: 98.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.918231
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.36
• LOG S: -3.04
• 极化表面积: 98.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2