1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 850459
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-11-9-19-15(12(2)17(11)23-4)10-21-16-8-6-5-7-14(16)20-13(3)18(21)22/h5-9H,10H2,1-4H3
• InChIKey: YTGNSGDIBFXBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(4-methoxy-3,5-dimethylpyridin-2-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): 1.6069723
• LogD (pH = 7.4): 2.4949455
• Log P: 2.5504653
• 摩尔折射率: 90.5496 cm^3
• 极化性: 33.606907 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: 1.95
• LOG S: -3.12
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3