1-(4-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide

• ChemBase编号: 215903
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: C1(N(C(=O)C1)c1ccc(cc1)OC)(C(=O)Nc1c(C)cccc1)/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CC1(/C=C/c1ccccc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H24N2O3/c1-19-8-6-7-11-23(19)27-25(30)26(17-16-20-9-4-3-5-10-20)18-24(29)28(26)21-12-14-22(31-2)15-13-21/h3-17H,18H2,1-2H3,(H,27,30)/b17-16+
• InChIKey: CNNFNPMISGSZCB-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-(2-methylphenyl)-4-oxo-2-[(E)-2-phenylethenyl]azetidine-2-carboxamide

登记号

• PubChem SID: 164271813
• PubChem CID: 16406418

理论计算性质

• Acid pKa: 13.127906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9037023
• LogD (pH = 7.4): 4.903702
• Log P: 4.9037023
• 摩尔折射率: 122.6847 cm^3
• 极化性: 46.351433 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds