2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 394683
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1cocc1
• InChI: InChI=1S/C19H29N3O4/c1-21(7-2-15-3-9-25-10-4-15)18(23)12-17-19(24)20-6-8-22(17)13-16-5-11-26-14-16/h5,11,14-15,17H,2-4,6-10,12-13H2,1H3,(H,20,24)
• InChIKey: TWHVXJDAMYNBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.79667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46503237
• LogD (pH = 7.4): 0.11787674
• Log P: 0.13384356
• 摩尔折射率: 98.065 cm^3
• 极化性: 38.02869 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: 1.24
• LOG S: -0.07
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7