N-(2,5-dimethylphenyl)-N'-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanediamide

• ChemBase编号: 475179
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O3/c1-16-3-4-17(2)19(13-16)25-22(28)14-21(27)24-15-20(18-5-7-23-8-6-18)26-9-11-29-12-10-26/h3-8,13,20H,9-12,14-15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: ADSIDXULGLHLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-(2-morpholin-4-yl-2-pyridin-4-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.183038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4589945
• LogD (pH = 7.4): 1.9035064
• Log P: 1.9134727
• 摩尔折射率: 113.2859 cm^3
• 极化性: 43.02124 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.74
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7