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

• ChemBase编号: 588552
• 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)NCc1c(cc(cc1)OC)OC)Cc1cocc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C20H25N3O5/c1-26-16-4-3-15(18(9-16)27-2)11-22-19(24)10-17-20(25)21-6-7-23(17)12-14-5-8-28-13-14/h3-5,8-9,13,17H,6-7,10-12H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: JFZRYXADELLOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,4-dimethoxybenzyl)-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.353965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.040726807
• LogD (pH = 7.4): 0.51619804
• 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: 2.0
• LOG S: -0.68
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6