N-(2,3-dimethylphenyl)-N'-[2-(4-methylmorpholin-2-yl)ethyl]propanediamide

• ChemBase编号: 635000
• 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)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)CC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-13-5-4-6-16(14(13)2)20-18(23)11-17(22)19-8-7-15-12-21(3)9-10-24-15/h4-6,15H,7-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: HUEZXTUOPIUZRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.27

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.191231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22727083
• LogD (pH = 7.4): 1.2574106
• Log P: 1.4666318
• 摩尔折射率: 95.6956 cm^3
• 极化性: 36.17449 Å^3
• 极化表面积: 70.67 Å^2