N'-(3,5-dimethylphenyl)-N-methyl-N-[2-(morpholin-4-yl)propyl]propanediamide

• ChemBase编号: 831309
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C19H29N3O3/c1-14-9-15(2)11-17(10-14)20-18(23)12-19(24)21(4)13-16(3)22-5-7-25-8-6-22/h9-11,16H,5-8,12-13H2,1-4H3,(H,20,23)
• InChIKey: DNOXIMOEGMVYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-methyl-N-[2-(morpholin-4-yl)propyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-methyl-N-[2-(morpholin-4-yl)propyl]propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-methyl-N-(2-morpholin-4-ylpropyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.123852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77215844
• LogD (pH = 7.4): 1.9098301
• Log P: 1.987156
• 摩尔折射率: 100.4755 cm^3
• 极化性: 38.013172 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6