N-(5-chloro-2-methylphenyl)-N'-[1-(pyridin-2-yl)propan-2-yl]propanediamide

• ChemBase编号: 630636
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)CC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)NC(=O)CC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C18H20ClN3O2/c1-12-6-7-14(19)10-16(12)22-18(24)11-17(23)21-13(2)9-15-5-3-4-8-20-15/h3-8,10,13H,9,11H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: XSAOQKFHGXZMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methylphenyl)-N'-[1-(pyridin-2-yl)propan-2-yl]propanediamide
• IUPAC传统名: N-(5-chloro-2-methylphenyl)-N'-[1-(pyridin-2-yl)propan-2-yl]propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-(1-methyl-2-pyridin-2-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.079616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8359644
• LogD (pH = 7.4): 2.8786688
• Log P: 2.8792446
• 摩尔折射率: 94.8817 cm^3
• 极化性: 36.115917 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.94
• LOG S: -2.08
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6