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

• ChemBase编号: 219680
• 分子式: C25H37N3O5
• 平均质量: 459.57838
• 单一同位素质量: 459.2733213
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCCCC)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: CCCCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H37N3O5/c1-3-4-5-6-15-26-22(29)12-11-21-23(30)28(24(31)27-21)18-25(13-16-33-17-14-25)19-7-9-20(32-2)10-8-19/h7-10,21H,3-6,11-18H2,1-2H3,(H,26,29)(H,27,31)/t21-/m0/s1
• InChIKey: KLLAGMUQPWFKEW-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275590
• PubChem CID: 16409571

理论计算性质

• Acid pKa: 11.742953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3947585
• LogD (pH = 7.4): 2.3947399
• Log P: 2.3947594
• 摩尔折射率: 125.2714 cm^3
• 极化性: 48.87992 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 12
• 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