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

• ChemBase编号: 345671
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(C1C(=O)NCCN1C/C=C/c1c(OC)cccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H29N3O4/c1-17-10-11-19(30-17)16-25(2)22(27)15-20-23(28)24-12-14-26(20)13-6-8-18-7-4-5-9-21(18)29-3/h4-11,20H,12-16H2,1-3H3,(H,24,28)/b8-6+
• InChIKey: WCRVDNGJRQTNGG-SOFGYWHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.609285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1846229
• LogD (pH = 7.4): 1.6316328
• Log P: 1.6417217
• 摩尔折射率: 116.5151 cm^3
• 极化性: 44.3781 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: 3.31
• LOG S: -2.58
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7