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

• ChemBase编号: 194733
• 分子式: C27H31NO2
• 平均质量: 401.54054
• 单一同位素质量: 401.23547924
• SMILES: C(CC(=O)NCCc1ccccc1)(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H31NO2/c1-20(2)30-25-15-13-24(14-16-25)26(23-11-9-21(3)10-12-23)19-27(29)28-18-17-22-7-5-4-6-8-22/h4-16,20,26H,17-19H2,1-3H3,(H,28,29)
• InChIKey: AUNQBWIYTIBORR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250643
• PubChem CID: 3713465

理论计算性质

• Acid pKa: 15.733929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.0353866
• LogD (pH = 7.4): 6.0353866
• Log P: 6.0353866
• 摩尔折射率: 123.3685 cm^3
• 极化性: 47.951393 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 9
• 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