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

• ChemBase编号: 194982
• 分子式: C26H35NO3
• 平均质量: 409.561
• 单一同位素质量: 409.26169399
• SMILES: C(=O)(NC1CC(OCC1)(C)C)CC(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO3/c1-18(2)30-23-12-10-21(11-13-23)24(20-8-6-19(3)7-9-20)16-25(28)27-22-14-15-29-26(4,5)17-22/h6-13,18,22,24H,14-17H2,1-5H3,(H,27,28)
• InChIKey: FMJXDKAJJFRTMH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250892
• PubChem CID: 3715184

理论计算性质

• Acid pKa: 15.590149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.680589
• LogD (pH = 7.4): 4.68059
• Log P: 4.68059
• 摩尔折射率: 121.5334 cm^3
• 极化性: 47.483517 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds