N'-cyclopropyl-N-(4-methylphenyl)-N'-(3-phenylprop-2-yn-1-yl)propanediamide

• ChemBase编号: 317129
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(CC(=O)N(C1CC1)CC#Cc1ccccc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H22N2O2/c1-17-9-11-19(12-10-17)23-21(25)16-22(26)24(20-13-14-20)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,20H,13-16H2,1H3,(H,23,25)
• InChIKey: LPPJUFAPPSPWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopropyl-N-(4-methylphenyl)-N'-(3-phenylprop-2-yn-1-yl)propanediamide
• IUPAC传统名: N'-cyclopropyl-N-(4-methylphenyl)-N'-(3-phenylprop-2-yn-1-yl)propanediamide
• 别名: N-cyclopropyl-N'-(4-methylphenyl)-N-(3-phenylprop-2-yn-1-yl)malonamide

理论计算性质

JChem

• Acid pKa: 13.119538
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9208972
• LogD (pH = 7.4): 3.9208963
• Log P: 3.9208972
• 摩尔折射率: 101.3776 cm^3
• 极化性: 38.833714 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.47
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7