N-(1-hydroxybutan-2-yl)-N'-(4-methylphenyl)-N-(pyridin-2-ylmethyl)propanediamide

• ChemBase编号: 348729
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCC(N(C(=O)CC(=O)Nc1ccc(cc1)C)Cc1ccccn1)CO
• InChI: InChI=1S/C20H25N3O3/c1-3-18(14-24)23(13-17-6-4-5-11-21-17)20(26)12-19(25)22-16-9-7-15(2)8-10-16/h4-11,18,24H,3,12-14H2,1-2H3,(H,22,25)
• InChIKey: HYJFBHTYDMTNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N'-(4-methylphenyl)-N-(pyridin-2-ylmethyl)propanediamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N'-(4-methylphenyl)-N-(pyridin-2-ylmethyl)propanediamide
• 别名: N-[1-(hydroxymethyl)propyl]-N'-(4-methylphenyl)-N-(pyridin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.126657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0766118
• LogD (pH = 7.4): 2.0940554
• Log P: 2.0942836
• 摩尔折射率: 101.0905 cm^3
• 极化性: 38.54481 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.14
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8