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

• ChemBase编号: 219665
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(C)C)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)NC(C)C
• InChI: InChI=1S/C22H31N3O5/c1-15(2)23-19(26)9-8-18-20(27)25(21(28)24-18)14-22(10-12-30-13-11-22)16-4-6-17(29-3)7-5-16/h4-7,15,18H,8-14H2,1-3H3,(H,23,26)(H,24,28)/t18-/m0/s1
• InChIKey: WLXZDSMHFSTSAM-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275575
• PubChem CID: 16409556

理论计算性质

• Acid pKa: 11.766748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95510525
• LogD (pH = 7.4): 0.9550875
• Log P: 0.95510596
• 摩尔折射率: 111.3632 cm^3
• 极化性: 43.37428 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 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