N'-(2,3-dimethylphenyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanediamide

• ChemBase编号: 349773
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H24N2O5/c1-13-5-4-6-16(14(13)2)23-21(25)11-20(24)22-12-15-9-18-19(10-17(15)26-3)28-8-7-27-18/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: WCLXZQJQPJOJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.172535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6266952
• LogD (pH = 7.4): 2.6266944
• Log P: 2.6266952
• 摩尔折射率: 106.0996 cm^3
• 极化性: 40.06969 Å^3
• 极化表面积: 85.89 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.97
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6