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

• ChemBase编号: 622823
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H31N3O4/c1-15-3-4-17(27-15)14-23-10-8-21-20(25)18(23)13-19(24)22(2)9-5-16-6-11-26-12-7-16/h3-4,16,18H,5-14H2,1-2H3,(H,21,25)
• InChIKey: WVGINKDTTZSQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.885275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4737611
• LogD (pH = 7.4): 0.23028944
• Log P: 0.253406
• 摩尔折射率: 103.0922 cm^3
• 极化性: 39.790176 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: 1.74
• LOG S: -1.3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7