2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 551691
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C18H25N3O4/c1-4-7-19-17(22)11-15-18(23)20-8-9-21(15)12-13-5-6-14(24-2)10-16(13)25-3/h4-6,10,15H,1,7-9,11-12H2,2-3H3,(H,19,22)(H,20,23)
• InChIKey: OIUZBGDDBWBDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.805378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026098663
• LogD (pH = 7.4): 0.38848156
• Log P: 0.39742747
• 摩尔折射率: 94.7725 cm^3
• 极化性: 36.76667 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -0.25
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6