4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 563364
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H22N2O5/c1-24-13-16-6-7-17(26-16)19(23)21-9-8-20(18(22)12-21)11-14-4-3-5-15(10-14)25-2/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: XXAUJMAOBIXFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)furan-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[5-(methoxymethyl)-2-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.401457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6409325
• LogD (pH = 7.4): 0.6409325
• Log P: 0.6409325
• 摩尔折射率: 95.5723 cm^3
• 极化性: 36.25694 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6