N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 723962
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(CCN1OCCCC1)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C18H28N2O3/c1-3-16-8-4-5-9-17(16)22-15-13-19(2)18(21)10-12-20-11-6-7-14-23-20/h4-5,8-9H,3,6-7,10-15H2,1-2H3
• InChIKey: DJYMPRCKBBWGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(2-ethylphenoxy)ethyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.165707
• LogD (pH = 7.4): 2.1664674
• Log P: 2.1664772
• 摩尔折射率: 91.0753 cm^3
• 极化性: 35.7246 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8