N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 392230
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC(c2cc(OC)ccc2)O)ccc1C
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)c1ccc(c(c1)N1CCNC1=O)C)O
• InChI: InChI=1S/C20H23N3O4/c1-13-6-7-15(11-17(13)23-9-8-21-20(23)26)19(25)22-12-18(24)14-4-3-5-16(10-14)27-2/h3-7,10-11,18,24H,8-9,12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: CPFPVHMMUZFWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.971991
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3178324
• LogD (pH = 7.4): 1.3178324
• Log P: 1.3178325
• 摩尔折射率: 101.6959 cm^3
• 极化性: 38.484024 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6