3-(4-methoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 438552
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C1(CNC(=O)CC(c2ccc(cc2)OC)c2ccccc2)(COC1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCC1(C)COC1
• InChI: InChI=1S/C21H25NO3/c1-21(14-25-15-21)13-22-20(23)12-19(16-6-4-3-5-7-16)17-8-10-18(24-2)11-9-17/h3-11,19H,12-15H2,1-2H3,(H,22,23)
• InChIKey: WVEQKHSKHWQMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-[(3-methyloxetan-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.729351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9579132
• LogD (pH = 7.4): 2.9579134
• Log P: 2.9579134
• 摩尔折射率: 97.9739 cm^3
• 极化性: 38.342613 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.93
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7