3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase编号: 194148
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)c1ccccc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C23H29NO3/c1-23(2)16-18(13-14-27-23)21(17-7-5-4-6-8-17)15-22(25)24-19-9-11-20(26-3)12-10-19/h4-12,18,21H,13-16H2,1-3H3,(H,24,25)
• InChIKey: UFAOAHSTSYHPOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250058
• PubChem CID: 4362330

理论计算性质

• Acid pKa: 14.756149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2254357
• LogD (pH = 7.4): 4.2254357
• Log P: 4.2254357
• 摩尔折射率: 109.0116 cm^3
• 极化性: 42.02025 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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