2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 332452
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1oc(cc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O4/c1-14-10-16(5-7-19(14)27-3)13-24-9-8-22-21(26)18(24)11-20(25)23-12-17-6-4-15(2)28-17/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: BLDPWAPMFVYCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.340128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50465924
• LogD (pH = 7.4): 1.2921035
• Log P: 1.3215514
• 摩尔折射率: 106.341 cm^3
• 极化性: 40.794357 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: 2.91
• LOG S: -2.15
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6