N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridin-2-yl]propanamide

• ChemBase编号: 395017
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1c(c(c2cc3c(OCCO3)cc2)ccc1NC(=O)CC)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(n1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N2O3/c1-3-17(20)19-16-7-5-13(11(2)18-16)12-4-6-14-15(10-12)22-9-8-21-14/h4-7,10H,3,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: ZOEQKBSYVNVXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridin-2-yl]propanamide
• IUPAC传统名: N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridin-2-yl]propanamide
• 别名: N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyridin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.129862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5464003
• LogD (pH = 7.4): 2.5795565
• Log P: 2.5800052
• 摩尔折射率: 84.3896 cm^3
• 极化性: 33.1687 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.03
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3