(2S)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-3-phenylpropanamide

• ChemBase编号: 326166
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@H](C(=O)N)Cc2ccccc2)ccc1C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc(c(c1)N1CCNC1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-7-8-15(12-17(13)24-10-9-22-20(24)27)19(26)23-16(18(21)25)11-14-5-3-2-4-6-14/h2-8,12,16H,9-11H2,1H3,(H2,21,25)(H,22,27)(H,23,26)/t16-/m0/s1
• InChIKey: IGIIXESUFWKZMM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[4-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]formamido}-3-phenylpropanamide
• 别名: N-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 14.784092
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2774968
• LogD (pH = 7.4): 1.2774969
• Log P: 1.2774969
• 摩尔折射率: 101.6773 cm^3
• 极化性: 38.394596 Å^3
• 极化表面积: 104.53 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: 3
• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6