2-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3,5-trione

• ChemBase编号: 219319
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1(C(=O)N2C(C1=O)CCC2=O)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N2C(C1=O)CCC2=O
• InChI: InChI=1S/C19H22N2O5/c1-25-14-4-2-13(3-5-14)19(8-10-26-11-9-19)12-20-17(23)15-6-7-16(22)21(15)18(20)24/h2-5,15H,6-12H2,1H3
• InChIKey: QPXACUFEPMSKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-hexahydro-1H-pyrrolo[1,2-c]imidazolidine-1,3,5-trione
• IUPAC传统名: 2-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-dihydro-6H-pyrrolo[1,2-c]imidazolidine-1,3,5-trione

登记号

• PubChem SID: 164275229
• PubChem CID: 16409227

理论计算性质

• Acid pKa: 14.590376
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97694355
• LogD (pH = 7.4): 0.97694355
• Log P: 0.97694355
• 摩尔折射率: 92.3991 cm^3
• 极化性: 36.00754 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 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