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

• ChemBase编号: 194711
• 分子式: C34H45NO4
• 平均质量: 531.7254
• 单一同位素质量: 531.33485893
• SMILES: c1(C(c2ccc(OC(C)C)cc2)CCNC(=O)CC(c2ccc(OC(C)C)cc2)C(C)C)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CCNC(=O)CC(c1ccc(cc1)OC(C)C)C(C)C
• InChI: InChI=1S/C34H45NO4/c1-23(2)32(27-14-18-29(19-15-27)39-25(5)6)22-34(36)35-21-20-30(31-10-8-9-11-33(31)37-7)26-12-16-28(17-13-26)38-24(3)4/h8-19,23-25,30,32H,20-22H2,1-7H3,(H,35,36)
• InChIKey: RFCPXTLJKUOXIW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250621
• PubChem CID: 3454664

理论计算性质

• Acid pKa: 15.45815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.4431787
• LogD (pH = 7.4): 7.443181
• Log P: 7.4431815
• 摩尔折射率: 158.7203 cm^3
• 极化性: 62.24214 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 14
• 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