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

• ChemBase编号: 484350
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C21H29N3O3/c1-4-12-23(13-5-2)20(25)15-19-21(26)22-11-14-24(19)16-17-7-9-18(10-8-17)27-6-3/h4-5,7-10,19H,1-2,6,11-16H2,3H3,(H,22,26)
• InChIKey: RKWODCXPRHDFRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0540155
• LogD (pH = 7.4): 1.8377107
• Log P: 1.8668326
• 摩尔折射率: 107.1173 cm^3
• 极化性: 41.355564 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -1.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8