N-[2-(diethylamino)ethyl]-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 724272
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(CCN(CC)CC)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCN(CCN(C(=O)COc1ccc(cc1)C(=O)CC)C)CC
• InChI: InChI=1S/C18H28N2O3/c1-5-17(21)15-8-10-16(11-9-15)23-14-18(22)19(4)12-13-20(6-2)7-3/h8-11H,5-7,12-14H2,1-4H3
• InChIKey: BUSNYPTUPTXADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-[2-(diethylamino)ethyl]-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.41118
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2832363
• LogD (pH = 7.4): 0.30381697
• Log P: 1.9244112
• 摩尔折射率: 92.7674 cm^3
• 极化性: 35.887257 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10