N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 633950
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O3/c1-16-8-9-18(27-16)15-23(2)20(25)14-19-21(26)22-11-13-24(19)12-10-17-6-4-3-5-7-17/h3-9,19H,10-15H2,1-2H3,(H,22,26)
• InChIKey: SRTRTUIROSTAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.895916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11125319
• LogD (pH = 7.4): 1.3700948
• Log P: 1.4781386
• 摩尔折射率: 104.4883 cm^3
• 极化性: 40.106003 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.24
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7