N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(3-oxopiperazin-1-yl)butanamide

• ChemBase编号: 729628
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)CCC(=O)Nc2cc3c(cc2)CCC3)CC(=O)NCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)CCC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C17H21N3O3/c21-15(6-7-17(23)20-9-8-18-16(22)11-20)19-14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,6-9,11H2,(H,18,22)(H,19,21)
• InChIKey: YNVKSISEDNPCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(3-oxopiperazin-1-yl)butanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(3-oxopiperazin-1-yl)butanamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(3-oxo-1-piperazinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.713517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40710577
• LogD (pH = 7.4): 0.40710562
• Log P: 0.4071058
• 摩尔折射率: 87.1456 cm^3
• 极化性: 32.61655 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -1.66
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4