3-phenyl-N-{3-phenyl-3-[2-(propan-2-yl)oxan-4-yl]propyl}-3-[4-(propan-2-yloxy)phenyl]propanamide

• ChemBase编号: 192556
• 分子式: C35H45NO3
• 平均质量: 527.7367
• 单一同位素质量: 527.33994431
• SMILES: C(CC(=O)NCCC(C1CC(OCC1)C(C)C)c1ccccc1)(c1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CC(=O)NCCC(c1ccccc1)C1CCOC(C1)C(C)C)C
• InChI: InChI=1S/C35H45NO3/c1-25(2)34-23-30(20-22-38-34)32(27-11-7-5-8-12-27)19-21-36-35(37)24-33(28-13-9-6-10-14-28)29-15-17-31(18-16-29)39-26(3)4/h5-18,25-26,30,32-34H,19-24H2,1-4H3,(H,36,37)
• InChIKey: WZPUFMQJHXQEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{3-phenyl-3-[2-(propan-2-yl)oxan-4-yl]propyl}-3-[4-(propan-2-yloxy)phenyl]propanamide
• IUPAC传统名: 3-(4-isopropoxyphenyl)-N-[3-(2-isopropyloxan-4-yl)-3-phenylpropyl]-3-phenylpropanamide

登记号

• PubChem SID: 164248466
• PubChem CID: 4422279

理论计算性质

• Acid pKa: 15.827467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.4666944
• LogD (pH = 7.4): 7.466695
• Log P: 7.466695
• 摩尔折射率: 159.5902 cm^3
• 极化性: 62.72007 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 12
• 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