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

• ChemBase编号: 194865
• 分子式: C34H43NO3
• 平均质量: 513.71012
• 单一同位素质量: 513.32429424
• SMILES: C(C1C(COCC1)(C)C)(CC(=O)NCCC(c1ccc(OC(C)C)cc1)c1ccccc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CCNC(=O)CC(C1CCOCC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C34H43NO3/c1-25(2)38-29-17-15-28(16-18-29)30(26-11-7-5-8-12-26)19-21-35-33(36)23-31(27-13-9-6-10-14-27)32-20-22-37-24-34(32,3)4/h5-18,25,30-32H,19-24H2,1-4H3,(H,35,36)
• InChIKey: UIVWKQGZJDSOIW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250775
• PubChem CID: 3325968

理论计算性质

• Acid pKa: 15.806281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.905596
• LogD (pH = 7.4): 6.905598
• Log P: 6.905598
• 摩尔折射率: 155.0455 cm^3
• 极化性: 60.874313 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 11
• 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