N-(5-chloro-2-methylphenyl)-N'-methyl-N'-[2-(morpholin-4-yl)propyl]propanediamide

• ChemBase编号: 429395
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(CC(=O)Nc1cc(ccc1C)Cl)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)CC(=O)Nc1cc(Cl)ccc1C)C
• InChI: InChI=1S/C18H26ClN3O3/c1-13-4-5-15(19)10-16(13)20-17(23)11-18(24)21(3)12-14(2)22-6-8-25-9-7-22/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: BRFWGJUCFZNRIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.065337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8627817
• LogD (pH = 7.4): 2.0004532
• Log P: 2.0777793
• 摩尔折射率: 100.2391 cm^3
• 极化性: 38.140137 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: 2.48
• LOG S: -4.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6