1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 669965
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1n(C2CC2)ccn1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)Cc1nccn1C1CC1
• InChI: InChI=1S/C16H16N4O/c1-11-16(21)20(14-5-3-2-4-13(14)18-11)10-15-17-8-9-19(15)12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3
• InChIKey: NEBMGCUYWRFWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(1-cyclopropylimidazol-2-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5140093
• LogD (pH = 7.4): 1.3322254
• Log P: 1.4614315
• 摩尔折射率: 81.0728 cm^3
• 极化性: 29.990086 Å^3
• 极化表面积: 50.49 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: 0.64
• LOG S: -1.79
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3