2-[1-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 430632
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(c(OCC(=C)C)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)CN1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C20H29N3O4/c1-5-26-18-10-15(6-7-17(18)27-13-14(2)3)12-23-9-8-22-20(25)16(23)11-19(24)21-4/h6-7,10,16H,2,5,8-9,11-13H2,1,3-4H3,(H,21,24)(H,22,25)
• InChIKey: NNFMQQPVARARDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: 2-(1-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.648582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4571069
• LogD (pH = 7.4): 0.9842737
• Log P: 0.9975967
• 摩尔折射率: 103.8031 cm^3
• 极化性: 40.442516 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9