N-{[4-(dimethylamino)phenyl]methyl}-N-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}acetamide

• ChemBase编号: 191039
• 分子式: C29H36N2O2
• 平均质量: 444.60834
• 单一同位素质量: 444.2776784
• SMILES: N(C(=O)C)(CCC(c1ccc(OC(C)C)cc1)c1ccccc1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCN(C(=O)C)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C29H36N2O2/c1-22(2)33-28-17-13-26(14-18-28)29(25-9-7-6-8-10-25)19-20-31(23(3)32)21-24-11-15-27(16-12-24)30(4)5/h6-18,22,29H,19-21H2,1-5H3
• InChIKey: XSVWZDTVEWIFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)phenyl]methyl}-N-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}acetamide
• IUPAC传统名: N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(4-isopropoxyphenyl)-3-phenylpropyl]acetamide

登记号

• PubChem SID: 164246949
• PubChem CID: 3798138

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6556325
• LogD (pH = 7.4): 5.742589
• Log P: 5.7438188
• 摩尔折射率: 137.5433 cm^3
• 极化性: 52.841354 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10
• 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