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

• ChemBase编号: 515924
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H27N3O4/c1-15-7-8-18(28-15)14-23(2)20(25)12-19-21(26)22-9-10-24(19)13-16-5-4-6-17(11-16)27-3/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,22,26)
• InChIKey: PZVJFLMZRMRKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.67253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27999216
• LogD (pH = 7.4): 1.0070682
• Log P: 1.0318061
• 摩尔折射率: 106.1965 cm^3
• 极化性: 40.869102 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: 2.6
• LOG S: -0.65
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6