N'-(3,5-dimethylphenyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanediamide

• ChemBase编号: 844788
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: O1c2c(CC1C)cc(CNC(=O)CC(=O)Nc1cc(cc(c1)C)C)cc2
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C21H24N2O3/c1-13-6-14(2)8-18(7-13)23-21(25)11-20(24)22-12-16-4-5-19-17(10-16)9-15(3)26-19/h4-8,10,15H,9,11-12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MQOSNGTVOIAHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.152021
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5700262
• LogD (pH = 7.4): 3.5700254
• Log P: 3.5700262
• 摩尔折射率: 102.8706 cm^3
• 极化性: 38.611362 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.9
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5