N-benzyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 219598
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1ccccc1)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-33-21-9-7-20(8-10-21)26(13-15-34-16-14-26)18-29-24(31)22(28-25(29)32)11-12-23(30)27-17-19-5-3-2-4-6-19/h2-10,22H,11-18H2,1H3,(H,27,30)(H,28,32)/t22-/m0/s1
• InChIKey: WKXPKMHNNUHJCX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-benzyl-3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164275508
• PubChem CID: 16409494

理论计算性质

• Acid pKa: 11.726641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9061956
• LogD (pH = 7.4): 1.9061759
• Log P: 1.9061961
• 摩尔折射率: 126.8084 cm^3
• 极化性: 49.25582 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds