N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 832976
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCCCCCC1)CC(=O)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)CN1CCCCCCCC1=O)C
• InChI: InChI=1S/C20H30N2O4/c1-21(13-14-26-18-10-8-9-17(15-18)25-2)20(24)16-22-12-7-5-3-4-6-11-19(22)23/h8-10,15H,3-7,11-14,16H2,1-2H3
• InChIKey: JNLKFMXAJDUAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.490007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0271125
• LogD (pH = 7.4): 2.0271125
• Log P: 2.0271125
• 摩尔折射率: 100.2742 cm^3
• 极化性: 39.161423 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7