N'-cyclohexyl-N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide

• ChemBase编号: 602925
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-17-9-5-6-13-20(17)24-21(26)15-22(27)25(19-11-3-2-4-12-19)16-18-10-7-8-14-23-18/h5-10,13-14,19H,2-4,11-12,15-16H2,1H3,(H,24,26)
• InChIKey: HUOJUWIFGQODHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclohexyl-N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
• IUPAC传统名: N'-cyclohexyl-N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
• 别名: N-cyclohexyl-N'-(2-methylphenyl)-N-(pyridin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.113106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6268852
• LogD (pH = 7.4): 3.6443305
• Log P: 3.6445587
• 摩尔折射率: 106.8696 cm^3
• 极化性: 40.87829 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.89
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6