2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 463866
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(CC(=O)N(Cc2oc(cc2)C)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(o1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-15-7-8-19(28-15)14-24(2)21(26)13-20-22(27)23-9-10-25(20)18-11-16-5-3-4-6-17(16)12-18/h3-8,18,20H,9-14H2,1-2H3,(H,23,27)
• InChIKey: NUNSPVLJONSPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.865678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.060760897
• LogD (pH = 7.4): 1.3895781
• Log P: 1.5777941
• 摩尔折射率: 107.4681 cm^3
• 极化性: 41.141537 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.25
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5