3-(4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)-3-phenylpropanamide

• ChemBase编号: 707149
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C22H27NO3/c1-23(19-12-14-26-15-13-19)22(24)16-21(17-6-4-3-5-7-17)18-8-10-20(25-2)11-9-18/h3-11,19,21H,12-16H2,1-2H3
• InChIKey: BUGLLJGQMSHIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-(oxan-4-yl)-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.92031
• LogD (pH = 7.4): 2.9203103
• Log P: 2.9203103
• 摩尔折射率: 103.1645 cm^3
• 极化性: 40.186108 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5