N-[3-(oxolan-3-yl)propyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 479058
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C(=O)(NCCCC1COCC1)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCCC1COCC1
• InChI: InChI=1S/C18H25NO4/c1-2-17(20)15-5-7-16(8-6-15)23-13-18(21)19-10-3-4-14-9-11-22-12-14/h5-8,14H,2-4,9-13H2,1H3,(H,19,21)
• InChIKey: XBWUIRODEBNELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(oxolan-3-yl)propyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[3-(oxolan-3-yl)propyl]-2-(4-propanoylphenoxy)acetamide
• 别名: 2-(4-propionylphenoxy)-N-[3-(tetrahydrofuran-3-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.881724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8348302
• LogD (pH = 7.4): 1.8348302
• Log P: 1.8348302
• 摩尔折射率: 88.2489 cm^3
• 极化性: 34.334442 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.21
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9