N-(2,2-dimethyloxan-4-yl)-4-methyl-3-phenylpentanamide

• ChemBase编号: 221042
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: C(=O)(NC1CC(OCC1)(C)C)CC(c1ccccc1)C(C)C
• Canonical SMILES: O=C(CC(c1ccccc1)C(C)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H29NO2/c1-14(2)17(15-8-6-5-7-9-15)12-18(21)20-16-10-11-22-19(3,4)13-16/h5-9,14,16-17H,10-13H2,1-4H3,(H,20,21)
• InChIKey: JBSNRAYWNCVKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-methyl-3-phenylpentanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-methyl-3-phenylpentanamide

登记号

• PubChem SID: 164276952
• PubChem CID: 42648721

理论计算性质

• Acid pKa: 16.056904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1492338
• LogD (pH = 7.4): 3.1492407
• Log P: 3.149241
• 摩尔折射率: 89.9162 cm^3
• 极化性: 35.446796 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds