N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-methylphenyl)propanamide

• ChemBase编号: 555270
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(OCC1)CCNC(=O)CCc1c(C)cccc1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)CCc1ccccc1C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-3-4-6-15(14)7-8-17(20)18-10-9-16-13-19(2)11-12-21-16/h3-6,16H,7-13H2,1-2H3,(H,18,20)
• InChIKey: ZIUPRBXBXACZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-methylphenyl)propanamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-methylphenyl)propanamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.136644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21168588
• LogD (pH = 7.4): 1.6963681
• Log P: 1.9055885
• 摩尔折射率: 85.3559 cm^3
• 极化性: 33.206776 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6