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

• ChemBase编号: 219220
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCC)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: CCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O5/c1-3-4-13-24-20(27)10-9-19-21(28)26(22(29)25-19)16-23(11-14-31-15-12-23)17-5-7-18(30-2)8-6-17/h5-8,19H,3-4,9-16H2,1-2H3,(H,24,27)(H,25,29)/t19-/m0/s1
• InChIKey: PHDWBIRGDILVJG-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275130
• PubChem CID: 16409134

理论计算性质

• Acid pKa: 11.809275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5056211
• LogD (pH = 7.4): 1.5056052
• Log P: 1.505622
• 摩尔折射率: 116.0694 cm^3
• 极化性: 45.208675 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 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