3-(2,2-dimethyloxan-4-yl)-3-phenyl-N,N-dipropylpropanamide

• ChemBase编号: 192038
• 分子式: C22H35NO2
• 平均质量: 345.5188
• 单一同位素质量: 345.26677937
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)c1ccccc1)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)CC(c1ccccc1)C1CCOC(C1)(C)C)CCC
• InChI: InChI=1S/C22H35NO2/c1-5-13-23(14-6-2)21(24)16-20(18-10-8-7-9-11-18)19-12-15-25-22(3,4)17-19/h7-11,19-20H,5-6,12-17H2,1-4H3
• InChIKey: XQPCADCBGDOLFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247948
• PubChem CID: 2957681

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.347864
• LogD (pH = 7.4): 4.347875
• Log P: 4.347875
• 摩尔折射率: 104.4319 cm^3
• 极化性: 40.98082 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds