N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 351699
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C/C(=C/c1ccccc1)/C
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H23N3O2/c1-13(10-14-6-4-3-5-7-14)12-20-9-8-19-17(22)15(20)11-16(21)18-2/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,18,21)(H,19,22)/b13-10+
• InChIKey: OSSOAPJONOSRPD-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-methyl-2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.323907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18832777
• LogD (pH = 7.4): 0.7853618
• Log P: 0.83479714
• 摩尔折射率: 87.284 cm^3
• 极化性: 33.630753 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5