N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 844452
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(CC(=O)NCCC1Oc2c(OC1)cccc2)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N2O4/c1-14-6-8-15(9-7-14)22-20(24)12-19(23)21-11-10-16-13-25-17-4-2-3-5-18(17)26-16/h2-9,16H,10-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: JCXFYCSKSLGCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.216078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4679196
• LogD (pH = 7.4): 2.467919
• Log P: 2.4679196
• 摩尔折射率: 98.6072 cm^3
• 极化性: 37.61705 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6