3-(4-methoxyphenyl)-N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]-4-methylpentanamide

• ChemBase编号: 197940
• 分子式: C32H41NO4
• 平均质量: 503.67224
• 单一同位素质量: 503.3035588
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNC(=O)CC(c2ccc(cc2)OC)C(C)C)c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CC(=O)NCCC(c1ccccc1OC)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C32H41NO4/c1-22(2)30(25-11-15-26(35-5)16-12-25)21-32(34)33-20-19-28(29-9-7-8-10-31(29)36-6)24-13-17-27(18-14-24)37-23(3)4/h7-18,22-23,28,30H,19-21H2,1-6H3,(H,33,34)
• InChIKey: KPHXDVTVTWASSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]propyl]-4-methylpentanamide
• IUPAC传统名: N-[3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propyl]-3-(4-methoxyphenyl)-4-methylpentanamide

登记号

• PubChem SID: 164253850
• PubChem CID: 4362333

理论计算性质

• Acid pKa: 15.570533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.669796
• LogD (pH = 7.4): 6.6697984
• Log P: 6.6697984
• 摩尔折射率: 149.5529 cm^3
• 极化性: 58.552517 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 13
• 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