2-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 817387
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1nn(cc1c1cc2c(OCCO2)cc1)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1nnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)
• InChIKey: HUPUXSMUAITIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.243701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.197688
• LogD (pH = 7.4): 1.1922978
• Log P: 1.1977688
• 摩尔折射率: 102.3491 cm^3
• 极化性: 35.308426 Å^3
• 极化表面积: 90.63 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4