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

• ChemBase编号: 627459
• 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)NCc1cocc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1cocc1
• InChI: InChI=1S/C20H25N3O5/c1-26-16-4-3-15(18(9-16)27-2)12-23-7-6-21-20(25)17(23)10-19(24)22-11-14-5-8-28-13-14/h3-5,8-9,13,17H,6-7,10-12H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: GBEOCKIQVJXYQT-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-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.401372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1474535
• LogD (pH = 7.4): 0.5232022
• Log P: 0.5308963
• 摩尔折射率: 102.7358 cm^3
• 极化性: 39.807865 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