N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanamide

• ChemBase编号: 194814
• 分子式: C31H45NO3
• 平均质量: 479.6939
• 单一同位素质量: 479.33994431
• SMILES: C(CC(=O)NCCC(C1CC(OCC1)(C)C)c1ccccc1)(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: O=C(CC(c1ccc(cc1)OC(C)C)C(C)C)NCCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C31H45NO3/c1-22(2)29(25-12-14-27(15-13-25)35-23(3)4)20-30(33)32-18-16-28(24-10-8-7-9-11-24)26-17-19-34-31(5,6)21-26/h7-15,22-23,26,28-29H,16-21H2,1-6H3,(H,32,33)
• InChIKey: XZKPBLMFKDUVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanamide
• IUPAC传统名: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-3-(4-isopropoxyphenyl)-4-methylpentanamide

登记号

• PubChem SID: 164250724
• PubChem CID: 3754473

理论计算性质

• Acid pKa: 15.874261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.4575577
• LogD (pH = 7.4): 6.45756
• Log P: 6.45756
• 摩尔折射率: 144.2874 cm^3
• 极化性: 56.788334 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