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

• ChemBase编号: 864840
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1occc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1ccco1
• InChI: InChI=1S/C20H25N3O5/c1-26-15-6-5-14(18(10-15)27-2)13-23-8-7-21-20(25)17(23)11-19(24)22-12-16-4-3-9-28-16/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: FHSWDGDTUHUSMU-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-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.129353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.087069266
• LogD (pH = 7.4): 0.4437779
• Log P: 0.45089743
• 摩尔折射率: 102.6133 cm^3
• 极化性: 39.808613 Å^3
• 极化表面积: 93.04 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: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.32
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8