N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanamide

• ChemBase编号: 194829
• 分子式: C29H37NO3
• 平均质量: 447.60898
• 单一同位素质量: 447.27734405
• SMILES: c1(occc1)C(c1ccc(cc1)C)CCNC(=O)CC(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: O=C(CC(c1ccc(cc1)OC(C)C)C(C)C)NCCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C29H37NO3/c1-20(2)27(24-12-14-25(15-13-24)33-21(3)4)19-29(31)30-17-16-26(28-7-6-18-32-28)23-10-8-22(5)9-11-23/h6-15,18,20-21,26-27H,16-17,19H2,1-5H3,(H,30,31)
• InChIKey: FWXYDKSGTWJPJW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250739
• PubChem CID: 3805826

理论计算性质

• Acid pKa: 15.498081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.4808526
• LogD (pH = 7.4): 6.480855
• Log P: 6.480855
• 摩尔折射率: 134.1356 cm^3
• 极化性: 52.14392 Å^3
• 极化表面积: 51.47 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