5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 326636
• 分子式: C13H12N2O4
• 平均质量: 260.24538
• 单一同位素质量: 260.07970687
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H12N2O4/c1-7-11(12(16)15-13(17)14-7)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5H2,1H3,(H2,14,15,16,17)
• InChIKey: XFNWVVNEJYNDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.905733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52798516
• LogD (pH = 7.4): 0.52666426
• Log P: 0.528002
• 摩尔折射率: 67.1979 cm^3
• 极化性: 25.419508 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.13
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 1