N-(3-chloro-2-methylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide

• ChemBase编号: 771559
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)Cl)NCCCOc1cccnc1
• InChI: InChI=1S/C18H20ClN3O3/c1-13-15(19)6-2-7-16(13)22-18(24)11-17(23)21-9-4-10-25-14-5-3-8-20-12-14/h2-3,5-8,12H,4,9-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: CXPSTEWRRWCQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.103358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0538633
• LogD (pH = 7.4): 2.122748
• Log P: 2.1237211
• 摩尔折射率: 97.0907 cm^3
• 极化性: 36.822186 Å^3
• 极化表面积: 80.32 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: 2.59
• LOG S: -4.05
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8