N-(3-chloro-4-methylphenyl)-N'-[4-(pyridin-2-yl)butyl]propanediamide

• ChemBase编号: 514299
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(CC(=O)NCCCCc1ncccc1)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)C)NCCCCc1ccccn1
• InChI: InChI=1S/C19H22ClN3O2/c1-14-8-9-16(12-17(14)20)23-19(25)13-18(24)22-11-5-3-7-15-6-2-4-10-21-15/h2,4,6,8-10,12H,3,5,7,11,13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: CPMKKEQPMDPDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-N'-[4-(pyridin-2-yl)butyl]propanediamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-N'-[4-(pyridin-2-yl)butyl]propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-(4-pyridin-2-ylbutyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.156602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8632863
• LogD (pH = 7.4): 3.1893816
• Log P: 3.1958992
• 摩尔折射率: 99.8189 cm^3
• 极化性: 37.88201 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -3.25
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8