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

• ChemBase编号: 632195
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-4-28-20-8-6-5-7-17(20)14-25-12-11-23-22(27)19(25)13-21(26)24(3)15-18-10-9-16(2)29-18/h5-10,19H,4,11-15H2,1-3H3,(H,23,27)
• InChIKey: JXMLKMIDVSNYRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7899192
• LogD (pH = 7.4): 1.3726555
• Log P: 1.388614
• 摩尔折射率: 110.9451 cm^3
• 极化性: 42.706715 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -2.42
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6