N-[3-(4-methoxyphenyl)-4-methylpentyl]-3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide

• ChemBase编号: 194721
• 分子式: C32H41NO3
• 平均质量: 487.67284
• 单一同位素质量: 487.30864418
• SMILES: C(CC(=O)NCCC(c1ccc(cc1)OC)C(C)C)(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNC(=O)CC(c1ccc(cc1)OC(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C32H41NO3/c1-22(2)30(25-11-15-28(35-6)16-12-25)19-20-33-32(34)21-31(26-9-7-24(5)8-10-26)27-13-17-29(18-14-27)36-23(3)4/h7-18,22-23,30-31H,19-21H2,1-6H3,(H,33,34)
• InChIKey: BSCKYWUJJUGJHT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250631
• PubChem CID: 4315970

理论计算性质

• Acid pKa: 15.731953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.340891
• LogD (pH = 7.4): 7.340891
• Log P: 7.340891
• 摩尔折射率: 148.1309 cm^3
• 极化性: 57.822983 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 12
• 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