3-(2-methoxy-5-methylphenyl)-3-phenyl-N-(propan-2-yl)propanamide

• ChemBase编号: 173021
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: c1cc(cc(c1OC)C(CC(=O)NC(C)C)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1C(c1ccccc1)CC(=O)NC(C)C)C
• InChI: InChI=1S/C20H25NO2/c1-14(2)21-20(22)13-17(16-8-6-5-7-9-16)18-12-15(3)10-11-19(18)23-4/h5-12,14,17H,13H2,1-4H3,(H,21,22)
• InChIKey: RVLZASYGBPIYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-methylphenyl)-3-phenyl-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
• 别名: 2-Methoxy-5-methyl-N-(1-methylethyl)-β-phenylbenzenepropanamide

登记号

• PubChem SID: 164228931
• PubChem CID: 71750103

理论计算性质

• Acid pKa: 15.845439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.022252
• LogD (pH = 7.4): 4.0222526
• Log P: 4.0222526
• 摩尔折射率: 94.0009 cm^3
• 极化性: 36.47769 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Solid

详细说明

Toronto Research Chemicals - M264460

rac Desisopropyl Tolterodine (D290225) derivative.