1-[(2-methoxypyridin-3-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 832486
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C16H15N3O2/c1-11-16(20)19(14-8-4-3-7-13(14)18-11)10-12-6-5-9-17-15(12)21-2/h3-9H,10H2,1-2H3
• InChIKey: NFJVDACHLYBCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.035938
• LogD (pH = 7.4): 2.0365999
• Log P: 2.0366082
• 摩尔折射率: 81.3029 cm^3
• 极化性: 30.081831 Å^3
• 极化表面积: 54.79 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: 0
• Log P: 1.36
• LOG S: -2.41
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3