N'-(2-methoxyethyl)-N-(2-methylphenyl)-N'-(3-phenylprop-2-yn-1-yl)propanediamide

• ChemBase编号: 707253
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(CC#Cc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1ccccc1C)CC#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-18-9-6-7-13-20(18)23-21(25)17-22(26)24(15-16-27-2)14-8-12-19-10-4-3-5-11-19/h3-7,9-11,13H,14-17H2,1-2H3,(H,23,25)
• InChIKey: IZILEOPLGDFTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-methoxyethyl)-N-(2-methylphenyl)-N'-(3-phenylprop-2-yn-1-yl)propanediamide
• IUPAC传统名: N'-(2-methoxyethyl)-N-(2-methylphenyl)-N'-(3-phenylprop-2-yn-1-yl)propanediamide
• 别名: N-(2-methoxyethyl)-N'-(2-methylphenyl)-N-(3-phenylprop-2-yn-1-yl)malonamide

理论计算性质

JChem

• Acid pKa: 13.09849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4083571
• LogD (pH = 7.4): 3.4083562
• Log P: 3.4083571
• 摩尔折射率: 105.2099 cm^3
• 极化性: 40.25166 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9