(5S)-3,5-dimethyl-5-{4-[(7-methyloctyl)oxy]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 182998
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)N[C@](C1=O)(c1ccc(cc1)OCCCCCCC(C)C)C)C
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)[C@]1(C)NC(=O)N(C1=O)C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)9-7-5-6-8-14-25-17-12-10-16(11-13-17)20(3)18(23)22(4)19(24)21-20/h10-13,15H,5-9,14H2,1-4H3,(H,21,24)/t20-/m0/s1
• InChIKey: AEDXTQTXHLFXGF-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3,5-dimethyl-5-{4-[(7-methyloctyl)oxy]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: (5S)-3,5-dimethyl-5-{4-[(7-methyloctyl)oxy]phenyl}imidazolidine-2,4-dione

登记号

• PubChem SID: 164238908
• PubChem CID: 6569928

理论计算性质

• Acid pKa: 10.9264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.374171
• LogD (pH = 7.4): 4.3740444
• Log P: 4.374172
• 摩尔折射率: 98.3034 cm^3
• 极化性: 38.4681 Å^3
• 极化表面积: 58.64 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