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

• ChemBase编号: 553092
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1nn(cc1c1cc2c(OCCO2)cc1)CCCn1c(=O)cccc1C
• Canonical SMILES: Cc1cccc(=O)n1CCCn1nnc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N4O3/c1-14-4-2-5-19(24)23(14)9-3-8-22-13-16(20-21-22)15-6-7-17-18(12-15)26-11-10-25-17/h2,4-7,12-13H,3,8-11H2,1H3
• InChIKey: ZISAZMLMEPSSLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8974828
• LogD (pH = 7.4): 1.8974837
• Log P: 1.8974837
• 摩尔折射率: 110.6975 cm^3
• 极化性: 38.088623 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5