N-methyl-2-(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 532780
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-3-8-17(25-13)15-6-4-14(5-7-15)12-22-10-9-21-19(24)16(22)11-18(23)20-2/h3-8,16H,9-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: IDJQTFQGNRXNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}-3-oxopiperazin-2-yl)acetamide
• 别名: N-methyl-2-{1-[4-(5-methyl-2-furyl)benzyl]-3-oxopiperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.034914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30242047
• LogD (pH = 7.4): 0.8153087
• Log P: 0.8885535
• 摩尔折射率: 95.3602 cm^3
• 极化性: 37.848095 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: 0.84
• LOG S: -2.41
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5