3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 725667
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1occ(c(=O)c1)OC)C1CCNCC1
• InChI: InChI=1S/C18H25N3O5/c1-3-6-18(12-4-7-19-8-5-12)16(23)21(17(24)20-18)10-13-9-14(22)15(25-2)11-26-13/h9,11-12,19H,3-8,10H2,1-2H3,(H,20,24)
• InChIKey: LWVUYQNIXHOWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.471387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6005664
• LogD (pH = 7.4): -1.9305844
• Log P: 0.43483162
• 摩尔折射率: 96.2564 cm^3
• 极化性: 36.688774 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.69
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6