N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 532670
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1(CC(=O)N(C2Cc3c(C2)cccc3)C)c(=O)cnc2c1cccc2
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c1-22(16-10-14-6-2-3-7-15(14)11-16)20(25)13-23-18-9-5-4-8-17(18)21-12-19(23)24/h2-9,12,16H,10-11,13H2,1H3
• InChIKey: HGAKOQFQFCQVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.261606
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.356812
• LogD (pH = 7.4): 2.3568215
• Log P: 2.3568218
• 摩尔折射率: 97.6284 cm^3
• 极化性: 36.303425 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.58
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3