2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 724373
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(C(=O)N(Cc1c(C)cccc1)C(C)C)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: CC(N(C(=O)CC1C(=O)NCCN1Cc1ccoc1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25(14-19-7-5-4-6-17(19)3)21(26)12-20-22(27)23-9-10-24(20)13-18-8-11-28-15-18/h4-8,11,15-16,20H,9-10,12-14H2,1-3H3,(H,23,27)
• InChIKey: ILFHQYSWKFLDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-isopropyl-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.976755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8306501
• LogD (pH = 7.4): 2.344003
• Log P: 2.3567193
• 摩尔折射率: 108.9147 cm^3
• 极化性: 42.017944 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: 1.52
• LOG S: -3.29
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7