N-[(4-chlorophenyl)methyl]-N-{2-[(2S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]ethyl}acetamide

• ChemBase编号: 191832
• 分子式: C25H32ClNO2
• 平均质量: 413.98008
• 单一同位素质量: 413.21215695
• SMILES: C1(C[C@@](OCC1)(CC)C)(CCN(C(=O)C)Cc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: CC[C@]1(C)OCCC(C1)(CCN(C(=O)C)Cc1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C25H32ClNO2/c1-4-24(3)19-25(15-17-29-24,22-8-6-5-7-9-22)14-16-27(20(2)28)18-21-10-12-23(26)13-11-21/h5-13H,4,14-19H2,1-3H3/t24-,25?/m0/s1
• InChIKey: SEDUJWPTPLVMLK-SKCDSABHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-{2-[(2S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]ethyl}acetamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-{2-[(2S)-2-ethyl-2-methyl-4-phenyloxan-4-yl]ethyl}acetamide

登记号

• PubChem SID: 164247742
• PubChem CID: 16397739

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.187508
• LogD (pH = 7.4): 5.1875086
• Log P: 5.1875086
• 摩尔折射率: 119.7993 cm^3
• 极化性: 46.895638 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds