3-(2-methoxyphenyl)-3-[4-(propan-2-yloxy)phenyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 196688
• 分子式: C29H35NO4
• 平均质量: 461.5925
• 单一同位素质量: 461.25660861
• SMILES: C(c1c(OC)cccc1)(CC(=O)NCc1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C29H35NO4/c1-20(2)33-24-14-10-22(11-15-24)19-30-29(31)18-27(26-8-6-7-9-28(26)32-5)23-12-16-25(17-13-23)34-21(3)4/h6-17,20-21,27H,18-19H2,1-5H3,(H,30,31)
• InChIKey: DCDFLGWEPABBRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252598
• PubChem CID: 4397733

理论计算性质

• Acid pKa: 15.272891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6913443
• LogD (pH = 7.4): 5.6913447
• Log P: 5.6913447
• 摩尔折射率: 135.6661 cm^3
• 极化性: 53.016483 Å^3
• 极化表面积: 56.79 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