2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 731075
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CC1C(=O)NCCN1Cc1ccoc1)C
• InChI: InChI=1S/C20H25N3O4/c1-22(13-16-5-3-4-6-18(16)26-2)19(24)11-17-20(25)21-8-9-23(17)12-15-7-10-27-14-15/h3-7,10,14,17H,8-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: ICEQVINPYONCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(2-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.543499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32197857
• LogD (pH = 7.4): 0.8966846
• Log P: 0.9122436
• 摩尔折射率: 101.1693 cm^3
• 极化性: 39.10614 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7