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

• ChemBase编号: 543120
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-5-3-6-16(15(14)2)20-18(23)13-17(22)19-7-4-8-21-9-11-24-12-10-21/h3,5-6H,4,7-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: LLZRFLFGJRJVJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.191364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10629904
• LogD (pH = 7.4): 1.2602023
• Log P: 1.4068646
• 摩尔折射率: 96.0254 cm^3
• 极化性: 36.17449 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.25
• LOG S: -2.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7