1-(1,4-dioxan-2-ylmethyl)-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 560860
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC1OCCOC1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CC1COCCO1
• InChI: InChI=1S/C14H16N2O3/c1-10-14(17)16(8-11-9-18-6-7-19-11)13-5-3-2-4-12(13)15-10/h2-5,11H,6-9H2,1H3
• InChIKey: SSVOHPDVLUYTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-3-methylquinoxalin-2-one
• 别名: 1-(1,4-dioxan-2-ylmethyl)-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): 0.88729584
• LogD (pH = 7.4): 0.88731223
• Log P: 0.8873125
• 摩尔折射率: 71.8587 cm^3
• 极化性: 26.911001 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.56
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2