1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 456994
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C17H17N3O3/c1-11-17(21)20(14-7-5-4-6-12(14)19-11)10-13-16(23-3)15(22-2)8-9-18-13/h4-9H,10H2,1-3H3
• InChIKey: QLOWMRDEEIKDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.152402
• LogD (pH = 7.4): 1.3624117
• Log P: 1.3659514
• 摩尔折射率: 86.9304 cm^3
• 极化性: 32.6077 Å^3
• 极化表面积: 64.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.57
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 4