2-[(methylcarbamoyl)methyl]-3-oxo-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

• ChemBase编号: 844061
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)Nc2cc3c(C(=O)CC3)cc2)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C17H20N4O4/c1-18-15(23)9-13-16(24)19-6-7-21(13)17(25)20-11-3-4-12-10(8-11)2-5-14(12)22/h3-4,8,13H,2,5-7,9H2,1H3,(H,18,23)(H,19,24)(H,20,25)
• InChIKey: DLYAGAWNIIFOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylcarbamoyl)methyl]-3-oxo-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-[(methylcarbamoyl)methyl]-3-oxo-N-(1-oxo-2,3-dihydroinden-5-yl)piperazine-1-carboxamide
• 别名: 2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7450495
• LogD (pH = 7.4): -0.7450515
• Log P: -0.7450494
• 摩尔折射率: 91.1415 cm^3
• 极化性: 34.01428 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.81
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 3