N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 186961
• 分子式: C28H39NO3
• 平均质量: 437.61416
• 单一同位素质量: 437.29299411
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C28H39NO3/c1-6-26(30)29(20-23-12-14-25(15-13-23)32-22(2)3)18-16-28(24-10-8-7-9-11-24)17-19-31-27(4,5)21-28/h7-15,22H,6,16-21H2,1-5H3
• InChIKey: DOVLLBJUFCRBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164242871
• PubChem CID: 2901343

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.377188
• LogD (pH = 7.4): 5.377189
• Log P: 5.377189
• 摩尔折射率: 130.728 cm^3
• 极化性: 51.25093 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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