2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 448172
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1oc(cc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H25N3O4/c1-14-6-7-17(27-14)12-22-19(24)11-18-20(25)21-8-9-23(18)13-15-4-3-5-16(10-15)26-2/h3-7,10,18H,8-9,11-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: SATYBCHMMZTSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.311527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09554477
• LogD (pH = 7.4): 0.78592455
• Log P: 0.80813
• 摩尔折射率: 101.2998 cm^3
• 极化性: 39.032333 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.41
• LOG S: -1.5
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6