2-(morpholin-3-yl)-N-[2-(2-propoxyphenyl)ethyl]acetamide

• ChemBase编号: 418904
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(CC1NCCOC1)NCCc1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CCNC(=O)CC1COCCN1
• InChI: InChI=1S/C17H26N2O3/c1-2-10-22-16-6-4-3-5-14(16)7-8-19-17(20)12-15-13-21-11-9-18-15/h3-6,15,18H,2,7-13H2,1H3,(H,19,20)
• InChIKey: KAJKIALTAHORIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-[2-(2-propoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-[2-(2-propoxyphenyl)ethyl]acetamide
• 别名: 2-morpholin-3-yl-N-[2-(2-propoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.795498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77402955
• LogD (pH = 7.4): 0.94253814
• Log P: 1.514911
• 摩尔折射率: 86.0444 cm^3
• 极化性: 33.957882 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 1.0
• LOG S: -2.29
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 8