N-(3,5-dimethylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylpropanediamide

• ChemBase编号: 503236
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COCC(N(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-14-9-15(2)11-16(10-14)22-19(24)12-20(25)23(3)18(13-26-4)17-7-5-6-8-21-17/h5-11,18H,12-13H2,1-4H3,(H,22,24)
• InChIKey: JKCWRSVIPSBDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylpropanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-[2-methoxy-1-(pyridin-2-yl)ethyl]-N'-methylpropanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 13.09617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5113354
• LogD (pH = 7.4): 2.5235314
• Log P: 2.5236902
• 摩尔折射率: 101.6854 cm^3
• 极化性: 38.5401 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7