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

• ChemBase编号: 766528
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2/c1-3-21(13-15-9-6-7-11-19-15)18(23)12-17(22)20-16-10-5-4-8-14(16)2/h4-11H,3,12-13H2,1-2H3,(H,20,22)
• InChIKey: JFOUDEUIGQZSDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1844094
• LogD (pH = 7.4): 2.2018678
• Log P: 2.202096
• 摩尔折射率: 90.604 cm^3
• 极化性: 34.2394 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: 1.23
• LOG S: -1.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6