N-(3,5-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]propanediamide

• ChemBase编号: 415445
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(C(c1ccncc1)C)C)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)N(C(c1ccncc1)C)C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23N3O2/c1-13-9-14(2)11-17(10-13)21-18(23)12-19(24)22(4)15(3)16-5-7-20-8-6-16/h5-11,15H,12H2,1-4H3,(H,21,23)
• InChIKey: ORPPGNHEZCHERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-methyl-N'-[1-(pyridin-4-yl)ethyl]propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.107359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5855918
• LogD (pH = 7.4): 2.692216
• Log P: 2.6938126
• 摩尔折射率: 95.8376 cm^3
• 极化性: 36.00169 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5